Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.05,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1900,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1900,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.720188
Epoch 1
Validation auc = 0.702817
Epoch 2
Validation auc = 0.737089
Epoch 3
Validation auc = 0.746948
Epoch 4
Loss = 6.6344e-01, PNorm = 22.8072, GNorm = 10.5891, lr_0 = 6.5000e-04
Validation auc = 0.714085
Epoch 5
Validation auc = 0.706573
Epoch 6
Validation auc = 0.686385
Epoch 7
Validation auc = 0.679812
Epoch 8
Validation auc = 0.672300
Epoch 9
Loss = 6.7985e-01, PNorm = 22.8461, GNorm = 19.8038, lr_0 = 9.9743e-04
Validation auc = 0.608451
Epoch 10
Validation auc = 0.644131
Epoch 11
Validation auc = 0.666667
Epoch 12
Validation auc = 0.644601
Epoch 13
Validation auc = 0.646009
Epoch 14
Loss = 4.5760e-01, PNorm = 22.8990, GNorm = 7.9371, lr_0 = 9.8890e-04
Validation auc = 0.673239
Epoch 15
Validation auc = 0.687324
Epoch 16
Validation auc = 0.680282
Epoch 17
Validation auc = 0.637559
Epoch 18
Validation auc = 0.645540
Epoch 19
Loss = 1.7270e-01, PNorm = 22.9466, GNorm = 7.4792, lr_0 = 9.8045e-04
Validation auc = 0.670423
Epoch 20
Validation auc = 0.671831
Epoch 21
Validation auc = 0.662911
Epoch 22
Validation auc = 0.644601
Epoch 23
Validation auc = 0.635211
Epoch 24
Loss = 3.1922e-01, PNorm = 22.9868, GNorm = 11.9193, lr_0 = 9.7207e-04
Validation auc = 0.668075
Epoch 25
Validation auc = 0.692958
Epoch 26
Validation auc = 0.669484
Epoch 27
Validation auc = 0.667606
Epoch 28
Validation auc = 0.632864
Epoch 29
Loss = 2.8821e-01, PNorm = 23.0225, GNorm = 7.3302, lr_0 = 9.6376e-04
Validation auc = 0.622535
Epoch 30
Validation auc = 0.643192
Epoch 31
Validation auc = 0.645540
Epoch 32
Validation auc = 0.663380
Epoch 33
Validation auc = 0.678404
Epoch 34
Loss = 3.0483e-01, PNorm = 23.0558, GNorm = 6.5399, lr_0 = 9.5552e-04
Validation auc = 0.679812
Epoch 35
Validation auc = 0.684507
Epoch 36
Validation auc = 0.683568
Epoch 37
Validation auc = 0.642254
Epoch 38
Validation auc = 0.688263
Epoch 39
Loss = 1.1098e-01, PNorm = 23.0881, GNorm = 8.3030, lr_0 = 9.4735e-04
Validation auc = 0.723005
Epoch 40
Validation auc = 0.724413
Epoch 41
Validation auc = 0.717840
Epoch 42
Validation auc = 0.699061
Epoch 43
Validation auc = 0.656338
Epoch 44
Loss = 1.8591e-01, PNorm = 23.1201, GNorm = 7.2658, lr_0 = 9.3925e-04
Validation auc = 0.615493
Epoch 45
Validation auc = 0.654460
Epoch 46
Validation auc = 0.676056
Epoch 47
Validation auc = 0.679343
Epoch 48
Validation auc = 0.681221
Epoch 49
Loss = 2.3712e-01, PNorm = 23.1499, GNorm = 7.8063, lr_0 = 9.3122e-04
Validation auc = 0.669484
Epoch 50
Validation auc = 0.647418
Epoch 51
Validation auc = 0.675587
Epoch 52
Validation auc = 0.670892
Epoch 53
Validation auc = 0.693897
Epoch 54
Loss = 3.1167e-01, PNorm = 23.1770, GNorm = 10.3308, lr_0 = 9.2326e-04
Validation auc = 0.682160
Epoch 55
Validation auc = 0.632864
Epoch 56
Validation auc = 0.641784
Epoch 57
Validation auc = 0.648826
Epoch 58
Validation auc = 0.653052
Epoch 59
Loss = 1.2926e-01, PNorm = 23.2055, GNorm = 8.2324, lr_0 = 9.1537e-04
Validation auc = 0.646009
Epoch 60
Validation auc = 0.646479
Epoch 61
Validation auc = 0.657746
Epoch 62
Validation auc = 0.663850
Epoch 63
Validation auc = 0.681690
Epoch 64
Loss = 7.9954e-02, PNorm = 23.2343, GNorm = 1.8567, lr_0 = 9.0754e-04
Validation auc = 0.688263
Epoch 65
Validation auc = 0.683099
Epoch 66
Validation auc = 0.667606
Epoch 67
Validation auc = 0.664789
Epoch 68
Validation auc = 0.652582
Epoch 69
Loss = 1.1849e-01, PNorm = 23.2627, GNorm = 2.3692, lr_0 = 8.9978e-04
Validation auc = 0.625822
Epoch 70
Validation auc = 0.604225
Epoch 71
Validation auc = 0.630986
Epoch 72
Validation auc = 0.636150
Epoch 73
Validation auc = 0.631925
Epoch 74
Loss = 1.3371e-01, PNorm = 23.2902, GNorm = 4.4334, lr_0 = 8.9209e-04
Validation auc = 0.627700
Epoch 75
Validation auc = 0.628638
Epoch 76
Validation auc = 0.616901
Epoch 77
Validation auc = 0.638028
Epoch 78
Validation auc = 0.652582
Epoch 79
Loss = 9.4478e-02, PNorm = 23.3156, GNorm = 5.7577, lr_0 = 8.8447e-04
Validation auc = 0.638967
Epoch 80
Validation auc = 0.633333
Epoch 81
Validation auc = 0.669484
Epoch 82
Validation auc = 0.660563
Epoch 83
Validation auc = 0.659155
Epoch 84
Loss = 2.4062e-01, PNorm = 23.3436, GNorm = 12.1263, lr_0 = 8.7691e-04
Validation auc = 0.655869
Epoch 85
Validation auc = 0.653052
Epoch 86
Validation auc = 0.653521
Epoch 87
Validation auc = 0.650704
Epoch 88
Validation auc = 0.657277
Epoch 89
Loss = 2.2371e-01, PNorm = 23.3914, GNorm = 6.0287, lr_0 = 8.6941e-04
Validation auc = 0.655869
Epoch 90
Validation auc = 0.648357
Epoch 91
Validation auc = 0.647418
Epoch 92
Validation auc = 0.659155
Epoch 93
Validation auc = 0.669014
Epoch 94
Loss = 1.4509e-01, PNorm = 23.4302, GNorm = 2.4702, lr_0 = 8.6198e-04
Validation auc = 0.678873
Epoch 95
Validation auc = 0.673709
Epoch 96
Validation auc = 0.652582
Epoch 97
Validation auc = 0.667136
Epoch 98
Validation auc = 0.688263
Epoch 99
Loss = 1.0129e-01, PNorm = 23.4582, GNorm = 3.4631, lr_0 = 8.5461e-04
Validation auc = 0.676526
Epoch 100
Validation auc = 0.667606
Epoch 101
Validation auc = 0.663850
Epoch 102
Validation auc = 0.632394
Epoch 103
Validation auc = 0.627230
Epoch 104
Loss = 1.4885e-01, PNorm = 23.4818, GNorm = 4.7940, lr_0 = 8.4730e-04
Validation auc = 0.651174
Epoch 105
Validation auc = 0.686854
Epoch 106
Validation auc = 0.696714
Epoch 107
Validation auc = 0.695305
Epoch 108
Validation auc = 0.690141
Epoch 109
Loss = 1.1718e-01, PNorm = 23.5036, GNorm = 1.1887, lr_0 = 8.4006e-04
Validation auc = 0.667606
Epoch 110
Validation auc = 0.649765
Epoch 111
Validation auc = 0.650704
Epoch 112
Validation auc = 0.650235
Epoch 113
Validation auc = 0.646009
Epoch 114
Loss = 1.1144e-01, PNorm = 23.5235, GNorm = 3.9484, lr_0 = 8.3288e-04
Validation auc = 0.633803
Epoch 115
Validation auc = 0.634272
Epoch 116
Validation auc = 0.669953
Epoch 117
Validation auc = 0.686385
Epoch 118
Validation auc = 0.688732
Epoch 119
Loss = 1.5962e-01, PNorm = 23.5429, GNorm = 0.8540, lr_0 = 8.2576e-04
Validation auc = 0.673239
Epoch 120
Validation auc = 0.653521
Epoch 121
Validation auc = 0.651643
Epoch 122
Validation auc = 0.661972
Epoch 123
Validation auc = 0.660094
Epoch 124
Loss = 7.9801e-02, PNorm = 23.5642, GNorm = 3.6927, lr_0 = 8.1870e-04
Validation auc = 0.670892
Epoch 125
Validation auc = 0.675587
Epoch 126
Validation auc = 0.669484
Epoch 127
Validation auc = 0.669014
Epoch 128
Validation auc = 0.656338
Epoch 129
Loss = 8.9951e-02, PNorm = 23.5869, GNorm = 3.3108, lr_0 = 8.1170e-04
Validation auc = 0.649296
Epoch 130
Validation auc = 0.657277
Epoch 131
Validation auc = 0.666667
Epoch 132
Validation auc = 0.680282
Epoch 133
Validation auc = 0.678404
Epoch 134
Loss = 6.7195e-02, PNorm = 23.6097, GNorm = 3.2979, lr_0 = 8.0476e-04
Validation auc = 0.666667
Epoch 135
Validation auc = 0.653521
Epoch 136
Validation auc = 0.639906
Epoch 137
Validation auc = 0.640376
Epoch 138
Validation auc = 0.652582
Epoch 139
Loss = 2.7882e-02, PNorm = 23.6298, GNorm = 1.4307, lr_0 = 7.9788e-04
Validation auc = 0.660563
Epoch 140
Validation auc = 0.653052
Epoch 141
Validation auc = 0.644131
Epoch 142
Validation auc = 0.642723
Epoch 143
Validation auc = 0.636150
Epoch 144
Loss = 9.3669e-02, PNorm = 23.6490, GNorm = 5.6235, lr_0 = 7.9106e-04
Validation auc = 0.638498
Epoch 145
Validation auc = 0.659155
Epoch 146
Validation auc = 0.668545
Epoch 147
Validation auc = 0.661033
Epoch 148
Validation auc = 0.643192
Epoch 149
Loss = 1.0739e-01, PNorm = 23.6701, GNorm = 4.7042, lr_0 = 7.8430e-04
Validation auc = 0.616901
Epoch 150
Validation auc = 0.607981
Epoch 151
Validation auc = 0.623474
Epoch 152
Validation auc = 0.644601
Epoch 153
Validation auc = 0.639906
Epoch 154
Loss = 1.7236e-01, PNorm = 23.6873, GNorm = 1.9222, lr_0 = 7.7759e-04
Validation auc = 0.633803
Epoch 155
Validation auc = 0.636620
Epoch 156
Validation auc = 0.651174
Epoch 157
Validation auc = 0.658685
Epoch 158
Validation auc = 0.660563
Epoch 159
Loss = 3.6789e-02, PNorm = 23.7072, GNorm = 2.5825, lr_0 = 7.7095e-04
Validation auc = 0.663850
Epoch 160
Validation auc = 0.661972
Epoch 161
Validation auc = 0.658685
Epoch 162
Validation auc = 0.642254
Epoch 163
Validation auc = 0.607512
Epoch 164
Loss = 1.0474e-01, PNorm = 23.7253, GNorm = 9.0131, lr_0 = 7.6436e-04
Validation auc = 0.641315
Epoch 165
Validation auc = 0.668075
Epoch 166
Validation auc = 0.674178
Epoch 167
Validation auc = 0.681221
Epoch 168
Validation auc = 0.676995
Epoch 169
Loss = 1.8255e-01, PNorm = 23.7457, GNorm = 4.8780, lr_0 = 7.5782e-04
Validation auc = 0.673709
Epoch 170
Validation auc = 0.661033
Epoch 171
Validation auc = 0.643192
Epoch 172
Validation auc = 0.639906
Epoch 173
Validation auc = 0.660563
Epoch 174
Loss = 2.7495e-01, PNorm = 23.7709, GNorm = 1.5691, lr_0 = 7.5134e-04
Validation auc = 0.667136
Epoch 175
Validation auc = 0.670423
Epoch 176
Validation auc = 0.674648
Epoch 177
Validation auc = 0.660563
Epoch 178
Validation auc = 0.640845
Epoch 179
Loss = 6.9646e-02, PNorm = 23.7978, GNorm = 3.8581, lr_0 = 7.4492e-04
Validation auc = 0.646479
Epoch 180
Validation auc = 0.628169
Epoch 181
Validation auc = 0.621596
Epoch 182
Validation auc = 0.634742
Epoch 183
Validation auc = 0.650235
Epoch 184
Loss = 5.6013e-02, PNorm = 23.8217, GNorm = 4.0571, lr_0 = 7.3855e-04
Validation auc = 0.663850
Epoch 185
Validation auc = 0.657746
Epoch 186
Validation auc = 0.663850
Epoch 187
Validation auc = 0.667606
Epoch 188
Validation auc = 0.665258
Epoch 189
Loss = 8.5955e-02, PNorm = 23.8435, GNorm = 4.4613, lr_0 = 7.3224e-04
Validation auc = 0.653052
Epoch 190
Validation auc = 0.649296
Epoch 191
Validation auc = 0.661033
Epoch 192
Validation auc = 0.664789
Epoch 193
Validation auc = 0.654930
Epoch 194
Loss = 3.1875e-02, PNorm = 23.8628, GNorm = 0.2176, lr_0 = 7.2598e-04
Validation auc = 0.634272
Epoch 195
Validation auc = 0.625822
Epoch 196
Validation auc = 0.640845
Epoch 197
Validation auc = 0.643192
Epoch 198
Validation auc = 0.621596
Epoch 199
Loss = 1.3132e-01, PNorm = 23.8797, GNorm = 9.0270, lr_0 = 7.1977e-04
Validation auc = 0.615493
Epoch 200
Validation auc = 0.633333
Epoch 201
Validation auc = 0.643192
Epoch 202
Validation auc = 0.646948
Epoch 203
Validation auc = 0.648357
Epoch 204
Loss = 4.6648e-02, PNorm = 23.8967, GNorm = 3.4511, lr_0 = 7.1362e-04
Validation auc = 0.653052
Epoch 205
Validation auc = 0.657277
Epoch 206
Validation auc = 0.668075
Epoch 207
Validation auc = 0.658685
Epoch 208
Validation auc = 0.673709
Epoch 209
Loss = 4.9283e-02, PNorm = 23.9163, GNorm = 0.9510, lr_0 = 7.0752e-04
Validation auc = 0.678404
Epoch 210
Validation auc = 0.672770
Epoch 211
Validation auc = 0.656338
Epoch 212
Validation auc = 0.635681
Epoch 213
Validation auc = 0.608451
Epoch 214
Loss = 1.0191e-01, PNorm = 23.9416, GNorm = 4.0034, lr_0 = 7.0147e-04
Validation auc = 0.620657
Epoch 215
Validation auc = 0.651643
Epoch 216
Validation auc = 0.659624
Epoch 217
Validation auc = 0.666197
Epoch 218
Validation auc = 0.668075
Epoch 219
Loss = 4.5376e-02, PNorm = 23.9612, GNorm = 3.1546, lr_0 = 6.9548e-04
Validation auc = 0.663380
Epoch 220
Validation auc = 0.639906
Epoch 221
Validation auc = 0.616432
Epoch 222
Validation auc = 0.642254
Epoch 223
Validation auc = 0.659624
Epoch 224
Loss = 1.3607e-01, PNorm = 23.9808, GNorm = 5.2023, lr_0 = 6.8953e-04
Validation auc = 0.662911
Epoch 225
Validation auc = 0.647887
Epoch 226
Validation auc = 0.616432
Epoch 227
Validation auc = 0.600469
Epoch 228
Validation auc = 0.620657
Epoch 229
Loss = 6.6877e-02, PNorm = 24.0055, GNorm = 5.4635, lr_0 = 6.8364e-04
Validation auc = 0.654460
Epoch 230
Validation auc = 0.662911
Epoch 231
Validation auc = 0.662441
Epoch 232
Validation auc = 0.661972
Epoch 233
Validation auc = 0.661033
Epoch 234
Loss = 3.3150e-02, PNorm = 24.0362, GNorm = 0.4682, lr_0 = 6.7779e-04
Validation auc = 0.661972
Epoch 235
Validation auc = 0.661502
Epoch 236
Validation auc = 0.664789
Epoch 237
Validation auc = 0.669014
Epoch 238
Validation auc = 0.669014
Epoch 239
Loss = 1.4611e-02, PNorm = 24.0583, GNorm = 0.4993, lr_0 = 6.7200e-04
Validation auc = 0.667136
Epoch 240
Validation auc = 0.663380
Epoch 241
Validation auc = 0.645540
Epoch 242
Validation auc = 0.632394
Epoch 243
Validation auc = 0.636150
Epoch 244
Loss = 6.2347e-02, PNorm = 24.0738, GNorm = 4.3561, lr_0 = 6.6625e-04
Validation auc = 0.651643
Epoch 245
Validation auc = 0.652113
Epoch 246
Validation auc = 0.650704
Epoch 247
Validation auc = 0.648357
Epoch 248
Validation auc = 0.645070
Epoch 249
Loss = 7.8978e-02, PNorm = 24.0874, GNorm = 0.1862, lr_0 = 6.6056e-04
Validation auc = 0.626761
Epoch 250
Validation auc = 0.612207
Epoch 251
Validation auc = 0.609859
Epoch 252
Validation auc = 0.629108
Epoch 253
Validation auc = 0.642254
Epoch 254
Loss = 1.7450e-02, PNorm = 24.0991, GNorm = 1.8038, lr_0 = 6.5491e-04
Validation auc = 0.650235
Epoch 255
Validation auc = 0.646009
Epoch 256
Validation auc = 0.630516
Epoch 257
Validation auc = 0.629577
Epoch 258
Validation auc = 0.653991
Epoch 259
Loss = 1.9822e-02, PNorm = 24.1098, GNorm = 1.4365, lr_0 = 6.4931e-04
Validation auc = 0.666197
Epoch 260
Validation auc = 0.673239
Epoch 261
Validation auc = 0.668545
Epoch 262
Validation auc = 0.668545
Epoch 263
Validation auc = 0.668545
Epoch 264
Loss = 5.4241e-02, PNorm = 24.1202, GNorm = 3.5005, lr_0 = 6.4376e-04
Validation auc = 0.662441
Epoch 265
Validation auc = 0.648826
Epoch 266
Validation auc = 0.627700
Epoch 267
Validation auc = 0.608451
Epoch 268
Validation auc = 0.609859
Epoch 269
Loss = 1.5852e-02, PNorm = 24.1325, GNorm = 1.0777, lr_0 = 6.3826e-04
Validation auc = 0.618779
Epoch 270
Validation auc = 0.632394
Epoch 271
Validation auc = 0.652113
Epoch 272
Validation auc = 0.654930
Epoch 273
Validation auc = 0.655869
Epoch 274
Loss = 2.0155e-02, PNorm = 24.1462, GNorm = 0.4778, lr_0 = 6.3280e-04
Validation auc = 0.661972
Epoch 275
Validation auc = 0.660563
Epoch 276
Validation auc = 0.644131
Epoch 277
Validation auc = 0.636620
Epoch 278
Validation auc = 0.625822
Epoch 279
Loss = 3.5557e-02, PNorm = 24.1582, GNorm = 1.5778, lr_0 = 6.2739e-04
Validation auc = 0.615493
Epoch 280
Validation auc = 0.618779
Epoch 281
Validation auc = 0.632864
Epoch 282
Validation auc = 0.643192
Epoch 283
Validation auc = 0.646948
Epoch 284
Loss = 5.5307e-02, PNorm = 24.1707, GNorm = 3.5609, lr_0 = 6.2203e-04
Validation auc = 0.637089
Epoch 285
Validation auc = 0.630516
Epoch 286
Validation auc = 0.636620
Epoch 287
Validation auc = 0.635211
Epoch 288
Validation auc = 0.645540
Epoch 289
Loss = 3.1608e-02, PNorm = 24.1858, GNorm = 2.5938, lr_0 = 6.1671e-04
Validation auc = 0.645540
Epoch 290
Validation auc = 0.647887
Epoch 291
Validation auc = 0.641784
Epoch 292
Validation auc = 0.628169
Epoch 293
Validation auc = 0.633333
Epoch 294
Loss = 5.4175e-02, PNorm = 24.1986, GNorm = 0.6742, lr_0 = 6.1144e-04
Validation auc = 0.665728
Epoch 295
Validation auc = 0.683568
Epoch 296
Validation auc = 0.693427
Epoch 297
Validation auc = 0.696244
Epoch 298
Validation auc = 0.686854
Epoch 299
Loss = 2.6285e-02, PNorm = 24.2113, GNorm = 1.0462, lr_0 = 6.0621e-04
Validation auc = 0.670892
Model 0 best validation auc = 0.746948 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.898856
Ensemble test auc = 0.898856
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.738028
Epoch 1
Validation auc = 0.697653
Epoch 2
Validation auc = 0.702347
Epoch 3
Validation auc = 0.684507
Epoch 4
Loss = 7.8242e-01, PNorm = 22.8060, GNorm = 21.7495, lr_0 = 6.5000e-04
Validation auc = 0.711268
Epoch 5
Validation auc = 0.683568
Epoch 6
Validation auc = 0.622066
Epoch 7
Validation auc = 0.578873
Epoch 8
Validation auc = 0.596244
Epoch 9
Loss = 5.0399e-01, PNorm = 22.8441, GNorm = 4.8618, lr_0 = 9.9743e-04
Validation auc = 0.607512
Epoch 10
Validation auc = 0.581690
Epoch 11
Validation auc = 0.599061
Epoch 12
Validation auc = 0.636620
Epoch 13
Validation auc = 0.642254
Epoch 14
Loss = 5.0286e-01, PNorm = 22.8957, GNorm = 14.7186, lr_0 = 9.8890e-04
Validation auc = 0.612207
Epoch 15
Validation auc = 0.643192
Epoch 16
Validation auc = 0.656338
Epoch 17
Validation auc = 0.676526
Epoch 18
Validation auc = 0.657277
Epoch 19
Loss = 3.1822e-01, PNorm = 22.9462, GNorm = 3.2020, lr_0 = 9.8045e-04
Validation auc = 0.654460
Epoch 20
Validation auc = 0.641784
Epoch 21
Validation auc = 0.631925
Epoch 22
Validation auc = 0.634272
Epoch 23
Validation auc = 0.644601
Epoch 24
Loss = 3.4778e-01, PNorm = 22.9903, GNorm = 11.0452, lr_0 = 9.7207e-04
Validation auc = 0.672300
Epoch 25
Validation auc = 0.675117
Epoch 26
Validation auc = 0.651643
Epoch 27
Validation auc = 0.632864
Epoch 28
Validation auc = 0.689202
Epoch 29
Loss = 2.6989e-01, PNorm = 23.0279, GNorm = 11.8861, lr_0 = 9.6376e-04
Validation auc = 0.716901
Epoch 30
Validation auc = 0.723005
Epoch 31
Validation auc = 0.701878
Epoch 32
Validation auc = 0.659155
Epoch 33
Validation auc = 0.633333
Epoch 34
Loss = 5.6504e-01, PNorm = 23.0675, GNorm = 13.0302, lr_0 = 9.5552e-04
Validation auc = 0.662911
Epoch 35
Validation auc = 0.685915
Epoch 36
Validation auc = 0.706103
Epoch 37
Validation auc = 0.713850
Epoch 38
Validation auc = 0.708451
Epoch 39
Loss = 3.6134e-01, PNorm = 23.1071, GNorm = 4.6578, lr_0 = 9.4735e-04
Validation auc = 0.678873
Epoch 40
Validation auc = 0.639437
Epoch 41
Validation auc = 0.616901
Epoch 42
Validation auc = 0.633803
Epoch 43
Validation auc = 0.669953
Epoch 44
Loss = 1.6243e-01, PNorm = 23.1419, GNorm = 4.1337, lr_0 = 9.3925e-04
Validation auc = 0.685446
Epoch 45
Validation auc = 0.679812
Epoch 46
Validation auc = 0.675587
Epoch 47
Validation auc = 0.655399
Epoch 48
Validation auc = 0.645540
Epoch 49
Loss = 1.2314e-01, PNorm = 23.1741, GNorm = 4.9554, lr_0 = 9.3122e-04
Validation auc = 0.652582
Epoch 50
Validation auc = 0.673239
Epoch 51
Validation auc = 0.691549
Epoch 52
Validation auc = 0.698122
Epoch 53
Validation auc = 0.678873
Epoch 54
Loss = 1.9679e-01, PNorm = 23.2112, GNorm = 11.2769, lr_0 = 9.2326e-04
Validation auc = 0.669014
Epoch 55
Validation auc = 0.667606
Epoch 56
Validation auc = 0.676056
Epoch 57
Validation auc = 0.690141
Epoch 58
Validation auc = 0.696244
Epoch 59
Loss = 1.5469e-01, PNorm = 23.2493, GNorm = 9.5149, lr_0 = 9.1537e-04
Validation auc = 0.696714
Epoch 60
Validation auc = 0.711268
Epoch 61
Validation auc = 0.701878
Epoch 62
Validation auc = 0.700939
Epoch 63
Validation auc = 0.670423
Epoch 64
Loss = 1.9914e-01, PNorm = 23.2886, GNorm = 8.8165, lr_0 = 9.0754e-04
Validation auc = 0.643662
Epoch 65
Validation auc = 0.656808
Epoch 66
Validation auc = 0.672770
Epoch 67
Validation auc = 0.646009
Epoch 68
Validation auc = 0.607512
Epoch 69
Loss = 1.0085e-01, PNorm = 23.3250, GNorm = 5.2022, lr_0 = 8.9978e-04
Validation auc = 0.601878
Epoch 70
Validation auc = 0.620657
Epoch 71
Validation auc = 0.629108
Epoch 72
Validation auc = 0.634742
Epoch 73
Validation auc = 0.636620
Epoch 74
Loss = 1.2934e-01, PNorm = 23.3533, GNorm = 4.6390, lr_0 = 8.9209e-04
Validation auc = 0.634272
Epoch 75
Validation auc = 0.622066
Epoch 76
Validation auc = 0.620188
Epoch 77
Validation auc = 0.621127
Epoch 78
Validation auc = 0.607981
Epoch 79
Loss = 1.6297e-01, PNorm = 23.3801, GNorm = 6.3943, lr_0 = 8.8447e-04
Validation auc = 0.617840
Epoch 80
Validation auc = 0.624413
Epoch 81
Validation auc = 0.632394
Epoch 82
Validation auc = 0.622066
Epoch 83
Validation auc = 0.623474
Epoch 84
Loss = 9.2717e-02, PNorm = 23.4126, GNorm = 4.9651, lr_0 = 8.7691e-04
Validation auc = 0.641315
Epoch 85
Validation auc = 0.638028
Epoch 86
Validation auc = 0.630047
Epoch 87
Validation auc = 0.615023
Epoch 88
Validation auc = 0.626761
Epoch 89
Loss = 1.3895e-01, PNorm = 23.4441, GNorm = 4.9026, lr_0 = 8.6941e-04
Validation auc = 0.651643
Epoch 90
Validation auc = 0.666667
Epoch 91
Validation auc = 0.661502
Epoch 92
Validation auc = 0.658685
Epoch 93
Validation auc = 0.639437
Epoch 94
Loss = 2.3706e-01, PNorm = 23.4734, GNorm = 5.2234, lr_0 = 8.6198e-04
Validation auc = 0.627700
Epoch 95
Validation auc = 0.640376
Epoch 96
Validation auc = 0.654930
Epoch 97
Validation auc = 0.662911
Epoch 98
Validation auc = 0.671831
Epoch 99
Loss = 5.4355e-02, PNorm = 23.5052, GNorm = 3.5307, lr_0 = 8.5461e-04
Validation auc = 0.675587
Epoch 100
Validation auc = 0.660094
Epoch 101
Validation auc = 0.640845
Epoch 102
Validation auc = 0.604695
Epoch 103
Validation auc = 0.619249
Epoch 104
Loss = 1.1214e-01, PNorm = 23.5291, GNorm = 2.3675, lr_0 = 8.4730e-04
Validation auc = 0.662911
Epoch 105
Validation auc = 0.691080
Epoch 106
Validation auc = 0.708451
Epoch 107
Validation auc = 0.703756
Epoch 108
Validation auc = 0.698122
Epoch 109
Loss = 6.3397e-02, PNorm = 23.5559, GNorm = 3.3776, lr_0 = 8.4006e-04
Validation auc = 0.688732
Epoch 110
Validation auc = 0.676056
Epoch 111
Validation auc = 0.672300
Epoch 112
Validation auc = 0.653052
Epoch 113
Validation auc = 0.624413
Epoch 114
Loss = 1.3650e-01, PNorm = 23.5789, GNorm = 1.1722, lr_0 = 8.3288e-04
Validation auc = 0.653991
Epoch 115
Validation auc = 0.661033
Epoch 116
Validation auc = 0.666667
Epoch 117
Validation auc = 0.678404
Epoch 118
Validation auc = 0.676995
Epoch 119
Loss = 8.0243e-02, PNorm = 23.6063, GNorm = 6.2301, lr_0 = 8.2576e-04
Validation auc = 0.674178
Epoch 120
Validation auc = 0.670423
Epoch 121
Validation auc = 0.671362
Epoch 122
Validation auc = 0.666197
Epoch 123
Validation auc = 0.638967
Epoch 124
Loss = 6.3411e-02, PNorm = 23.6315, GNorm = 1.5836, lr_0 = 8.1870e-04
Validation auc = 0.624883
Epoch 125
Validation auc = 0.634272
Epoch 126
Validation auc = 0.659624
Epoch 127
Validation auc = 0.664789
Epoch 128
Validation auc = 0.659155
Epoch 129
Loss = 3.5315e-02, PNorm = 23.6557, GNorm = 1.2283, lr_0 = 8.1170e-04
Validation auc = 0.651174
Epoch 130
Validation auc = 0.649296
Epoch 131
Validation auc = 0.647887
Epoch 132
Validation auc = 0.652582
Epoch 133
Validation auc = 0.653052
Epoch 134
Loss = 2.1469e-01, PNorm = 23.6779, GNorm = 10.5276, lr_0 = 8.0476e-04
Validation auc = 0.640376
Epoch 135
Validation auc = 0.637089
Epoch 136
Validation auc = 0.634272
Epoch 137
Validation auc = 0.633333
Epoch 138
Validation auc = 0.644131
Epoch 139
Loss = 9.3774e-02, PNorm = 23.7065, GNorm = 2.4409, lr_0 = 7.9788e-04
Validation auc = 0.658216
Epoch 140
Validation auc = 0.670892
Epoch 141
Validation auc = 0.674648
Epoch 142
Validation auc = 0.676056
Epoch 143
Validation auc = 0.685915
Epoch 144
Loss = 1.3001e-01, PNorm = 23.7379, GNorm = 5.8212, lr_0 = 7.9106e-04
Validation auc = 0.681690
Epoch 145
Validation auc = 0.656808
Epoch 146
Validation auc = 0.630986
Epoch 147
Validation auc = 0.624413
Epoch 148
Validation auc = 0.636620
Epoch 149
Loss = 1.1061e-01, PNorm = 23.7838, GNorm = 3.1836, lr_0 = 7.8430e-04
Validation auc = 0.658216
Epoch 150
Validation auc = 0.670892
Epoch 151
Validation auc = 0.671831
Epoch 152
Validation auc = 0.668545
Epoch 153
Validation auc = 0.655399
Epoch 154
Loss = 4.8958e-02, PNorm = 23.8297, GNorm = 2.0353, lr_0 = 7.7759e-04
Validation auc = 0.642254
Epoch 155
Validation auc = 0.627230
Epoch 156
Validation auc = 0.623474
Epoch 157
Validation auc = 0.618779
Epoch 158
Validation auc = 0.629577
Epoch 159
Loss = 4.6510e-02, PNorm = 23.8641, GNorm = 4.1575, lr_0 = 7.7095e-04
Validation auc = 0.634272
Epoch 160
Validation auc = 0.644131
Epoch 161
Validation auc = 0.650704
Epoch 162
Validation auc = 0.647887
Epoch 163
Validation auc = 0.642254
Epoch 164
Loss = 5.5828e-02, PNorm = 23.8905, GNorm = 2.6583, lr_0 = 7.6436e-04
Validation auc = 0.651643
Epoch 165
Validation auc = 0.647418
Epoch 166
Validation auc = 0.635681
Epoch 167
Validation auc = 0.638498
Epoch 168
Validation auc = 0.643662
Epoch 169
Loss = 5.6400e-02, PNorm = 23.9124, GNorm = 1.2722, lr_0 = 7.5782e-04
Validation auc = 0.631925
Epoch 170
Validation auc = 0.631455
Epoch 171
Validation auc = 0.652113
Epoch 172
Validation auc = 0.675117
Epoch 173
Validation auc = 0.686385
Epoch 174
Loss = 1.3895e-01, PNorm = 23.9311, GNorm = 6.4828, lr_0 = 7.5134e-04
Validation auc = 0.681690
Epoch 175
Validation auc = 0.671831
Epoch 176
Validation auc = 0.655869
Epoch 177
Validation auc = 0.653052
Epoch 178
Validation auc = 0.642723
Epoch 179
Loss = 3.1031e-02, PNorm = 23.9519, GNorm = 2.9688, lr_0 = 7.4492e-04
Validation auc = 0.624413
Epoch 180
Validation auc = 0.615023
Epoch 181
Validation auc = 0.612207
Epoch 182
Validation auc = 0.621127
Epoch 183
Validation auc = 0.625352
Epoch 184
Loss = 8.0379e-02, PNorm = 23.9713, GNorm = 2.5130, lr_0 = 7.3855e-04
Validation auc = 0.637089
Epoch 185
Validation auc = 0.650235
Epoch 186
Validation auc = 0.652582
Epoch 187
Validation auc = 0.643662
Epoch 188
Validation auc = 0.638498
Epoch 189
Loss = 6.1703e-02, PNorm = 23.9881, GNorm = 2.7832, lr_0 = 7.3224e-04
Validation auc = 0.628638
Epoch 190
Validation auc = 0.627700
Epoch 191
Validation auc = 0.639437
Epoch 192
Validation auc = 0.655869
Epoch 193
Validation auc = 0.659624
Epoch 194
Loss = 3.0781e-02, PNorm = 24.0028, GNorm = 1.4363, lr_0 = 7.2598e-04
Validation auc = 0.657277
Epoch 195
Validation auc = 0.655869
Epoch 196
Validation auc = 0.653991
Epoch 197
Validation auc = 0.650704
Epoch 198
Validation auc = 0.648357
Epoch 199
Loss = 6.0152e-02, PNorm = 24.0145, GNorm = 1.0870, lr_0 = 7.1977e-04
Validation auc = 0.645540
Epoch 200
Validation auc = 0.643192
Epoch 201
Validation auc = 0.640376
Epoch 202
Validation auc = 0.641784
Epoch 203
Validation auc = 0.643662
Epoch 204
Loss = 1.9507e-02, PNorm = 24.0255, GNorm = 0.3256, lr_0 = 7.1362e-04
Validation auc = 0.646009
Epoch 205
Validation auc = 0.643192
Epoch 206
Validation auc = 0.638028
Epoch 207
Validation auc = 0.635211
Epoch 208
Validation auc = 0.633333
Epoch 209
Loss = 4.4423e-02, PNorm = 24.0352, GNorm = 1.8107, lr_0 = 7.0752e-04
Validation auc = 0.630986
Epoch 210
Validation auc = 0.627230
Epoch 211
Validation auc = 0.629108
Epoch 212
Validation auc = 0.633333
Epoch 213
Validation auc = 0.638028
Epoch 214
Loss = 7.2777e-02, PNorm = 24.0452, GNorm = 3.8805, lr_0 = 7.0147e-04
Validation auc = 0.643192
Epoch 215
Validation auc = 0.644601
Epoch 216
Validation auc = 0.640845
Epoch 217
Validation auc = 0.646009
Epoch 218
Validation auc = 0.649765
Epoch 219
Loss = 4.5725e-02, PNorm = 24.0576, GNorm = 0.1194, lr_0 = 6.9548e-04
Validation auc = 0.640376
Epoch 220
Validation auc = 0.630516
Epoch 221
Validation auc = 0.615023
Epoch 222
Validation auc = 0.605164
Epoch 223
Validation auc = 0.613615
Epoch 224
Loss = 3.0159e-02, PNorm = 24.0699, GNorm = 3.4686, lr_0 = 6.8953e-04
Validation auc = 0.620188
Epoch 225
Validation auc = 0.624883
Epoch 226
Validation auc = 0.636620
Epoch 227
Validation auc = 0.637089
Epoch 228
Validation auc = 0.636620
Epoch 229
Loss = 3.4862e-02, PNorm = 24.0811, GNorm = 2.5533, lr_0 = 6.8364e-04
Validation auc = 0.634272
Epoch 230
Validation auc = 0.632394
Epoch 231
Validation auc = 0.634742
Epoch 232
Validation auc = 0.638967
Epoch 233
Validation auc = 0.639437
Epoch 234
Loss = 7.6427e-03, PNorm = 24.0915, GNorm = 0.1942, lr_0 = 6.7779e-04
Validation auc = 0.639906
Epoch 235
Validation auc = 0.635681
Epoch 236
Validation auc = 0.628638
Epoch 237
Validation auc = 0.630047
Epoch 238
Validation auc = 0.630986
Epoch 239
Loss = 6.0225e-02, PNorm = 24.1016, GNorm = 1.8641, lr_0 = 6.7200e-04
Validation auc = 0.634272
Epoch 240
Validation auc = 0.631925
Epoch 241
Validation auc = 0.634272
Epoch 242
Validation auc = 0.634742
Epoch 243
Validation auc = 0.631455
Epoch 244
Loss = 3.2659e-02, PNorm = 24.1156, GNorm = 3.6249, lr_0 = 6.6625e-04
Validation auc = 0.634272
Epoch 245
Validation auc = 0.641315
Epoch 246
Validation auc = 0.639437
Epoch 247
Validation auc = 0.640845
Epoch 248
Validation auc = 0.636620
Epoch 249
Loss = 1.9017e-02, PNorm = 24.1295, GNorm = 0.6786, lr_0 = 6.6056e-04
Validation auc = 0.625352
Epoch 250
Validation auc = 0.619718
Epoch 251
Validation auc = 0.624413
Epoch 252
Validation auc = 0.633333
Epoch 253
Validation auc = 0.636620
Epoch 254
Loss = 2.6614e-02, PNorm = 24.1421, GNorm = 0.4013, lr_0 = 6.5491e-04
Validation auc = 0.641315
Epoch 255
Validation auc = 0.641784
Epoch 256
Validation auc = 0.640845
Epoch 257
Validation auc = 0.635211
Epoch 258
Validation auc = 0.646009
Epoch 259
Loss = 1.5200e-01, PNorm = 24.1576, GNorm = 6.9094, lr_0 = 6.4931e-04
Validation auc = 0.641784
Epoch 260
Validation auc = 0.648357
Epoch 261
Validation auc = 0.647418
Epoch 262
Validation auc = 0.634742
Epoch 263
Validation auc = 0.631925
Epoch 264
Loss = 2.6691e-02, PNorm = 24.1809, GNorm = 2.5151, lr_0 = 6.4376e-04
Validation auc = 0.627700
Epoch 265
Validation auc = 0.630047
Epoch 266
Validation auc = 0.631925
Epoch 267
Validation auc = 0.630516
Epoch 268
Validation auc = 0.620657
Epoch 269
Loss = 1.0790e-01, PNorm = 24.2026, GNorm = 1.4115, lr_0 = 6.3826e-04
Validation auc = 0.633333
Epoch 270
Validation auc = 0.641315
Epoch 271
Validation auc = 0.646948
Epoch 272
Validation auc = 0.642254
Epoch 273
Validation auc = 0.644601
Epoch 274
Loss = 8.9771e-02, PNorm = 24.2187, GNorm = 4.5091, lr_0 = 6.3280e-04
Validation auc = 0.638967
Epoch 275
Validation auc = 0.641784
Epoch 276
Validation auc = 0.651174
Epoch 277
Validation auc = 0.660563
Epoch 278
Validation auc = 0.658685
Epoch 279
Loss = 8.1622e-02, PNorm = 24.2358, GNorm = 3.5500, lr_0 = 6.2739e-04
Validation auc = 0.655869
Epoch 280
Validation auc = 0.644601
Epoch 281
Validation auc = 0.634272
Epoch 282
Validation auc = 0.638028
Epoch 283
Validation auc = 0.639437
Epoch 284
Loss = 2.5004e-02, PNorm = 24.2525, GNorm = 0.0982, lr_0 = 6.2203e-04
Validation auc = 0.649765
Epoch 285
Validation auc = 0.645540
Epoch 286
Validation auc = 0.640845
Epoch 287
Validation auc = 0.638498
Epoch 288
Validation auc = 0.632864
Epoch 289
Loss = 8.3015e-02, PNorm = 24.2672, GNorm = 2.2454, lr_0 = 6.1671e-04
Validation auc = 0.630516
Epoch 290
Validation auc = 0.627230
Epoch 291
Validation auc = 0.632394
Epoch 292
Validation auc = 0.638967
Epoch 293
Validation auc = 0.634272
Epoch 294
Loss = 5.6506e-02, PNorm = 24.2814, GNorm = 2.3363, lr_0 = 6.1144e-04
Validation auc = 0.622535
Epoch 295
Validation auc = 0.610798
Epoch 296
Validation auc = 0.610798
Epoch 297
Validation auc = 0.618310
Epoch 298
Validation auc = 0.625822
Epoch 299
Loss = 6.9930e-02, PNorm = 24.2944, GNorm = 4.0750, lr_0 = 6.0621e-04
Validation auc = 0.627700
Model 0 best validation auc = 0.738028 on epoch 0
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.708609
Ensemble test auc = 0.708609
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.708451
Epoch 1
Validation auc = 0.695305
Epoch 2
Validation auc = 0.704695
Epoch 3
Validation auc = 0.708451
Epoch 4
Loss = 1.0498e+00, PNorm = 22.8060, GNorm = 21.0453, lr_0 = 6.5000e-04
Validation auc = 0.675117
Epoch 5
Validation auc = 0.671362
Epoch 6
Validation auc = 0.636150
Epoch 7
Validation auc = 0.609859
Epoch 8
Validation auc = 0.643662
Epoch 9
Loss = 6.6947e-01, PNorm = 22.8461, GNorm = 12.9389, lr_0 = 9.9743e-04
Validation auc = 0.648826
Epoch 10
Validation auc = 0.668545
Epoch 11
Validation auc = 0.709390
Epoch 12
Validation auc = 0.670423
Epoch 13
Validation auc = 0.661502
Epoch 14
Loss = 4.8480e-01, PNorm = 22.9005, GNorm = 8.3713, lr_0 = 9.8890e-04
Validation auc = 0.688732
Epoch 15
Validation auc = 0.694366
Epoch 16
Validation auc = 0.678404
Epoch 17
Validation auc = 0.653521
Epoch 18
Validation auc = 0.627700
Epoch 19
Loss = 3.7452e-01, PNorm = 22.9523, GNorm = 7.3234, lr_0 = 9.8045e-04
Validation auc = 0.615962
Epoch 20
Validation auc = 0.638498
Epoch 21
Validation auc = 0.657746
Epoch 22
Validation auc = 0.644131
Epoch 23
Validation auc = 0.614085
Epoch 24
Loss = 2.6047e-01, PNorm = 22.9933, GNorm = 9.5025, lr_0 = 9.7207e-04
Validation auc = 0.669484
Epoch 25
Validation auc = 0.688732
Epoch 26
Validation auc = 0.676526
Epoch 27
Validation auc = 0.670892
Epoch 28
Validation auc = 0.633803
Epoch 29
Loss = 4.3283e-01, PNorm = 23.0280, GNorm = 12.5268, lr_0 = 9.6376e-04
Validation auc = 0.624883
Epoch 30
Validation auc = 0.633333
Epoch 31
Validation auc = 0.629577
Epoch 32
Validation auc = 0.672300
Epoch 33
Validation auc = 0.692488
Epoch 34
Loss = 3.4480e-01, PNorm = 23.0629, GNorm = 6.9155, lr_0 = 9.5552e-04
Validation auc = 0.683568
Epoch 35
Validation auc = 0.649765
Epoch 36
Validation auc = 0.641784
Epoch 37
Validation auc = 0.644601
Epoch 38
Validation auc = 0.642723
Epoch 39
Loss = 2.5437e-01, PNorm = 23.0973, GNorm = 10.9711, lr_0 = 9.4735e-04
Validation auc = 0.659155
Epoch 40
Validation auc = 0.668545
Epoch 41
Validation auc = 0.670892
Epoch 42
Validation auc = 0.657277
Epoch 43
Validation auc = 0.658685
Epoch 44
Loss = 2.6502e-01, PNorm = 23.1304, GNorm = 7.4566, lr_0 = 9.3925e-04
Validation auc = 0.635211
Epoch 45
Validation auc = 0.625822
Epoch 46
Validation auc = 0.659155
Epoch 47
Validation auc = 0.682160
Epoch 48
Validation auc = 0.689202
Epoch 49
Loss = 1.5558e-01, PNorm = 23.1589, GNorm = 4.3436, lr_0 = 9.3122e-04
Validation auc = 0.681221
Epoch 50
Validation auc = 0.694366
Epoch 51
Validation auc = 0.699061
Epoch 52
Validation auc = 0.685446
Epoch 53
Validation auc = 0.660094
Epoch 54
Loss = 1.2010e-01, PNorm = 23.1864, GNorm = 5.8314, lr_0 = 9.2326e-04
Validation auc = 0.660094
Epoch 55
Validation auc = 0.674178
Epoch 56
Validation auc = 0.666667
Epoch 57
Validation auc = 0.671362
Epoch 58
Validation auc = 0.664319
Epoch 59
Loss = 1.3061e-01, PNorm = 23.2116, GNorm = 6.6716, lr_0 = 9.1537e-04
Validation auc = 0.660563
Epoch 60
Validation auc = 0.679343
Epoch 61
Validation auc = 0.692958
Epoch 62
Validation auc = 0.688263
Epoch 63
Validation auc = 0.687324
Epoch 64
Loss = 1.6994e-01, PNorm = 23.2366, GNorm = 4.9001, lr_0 = 9.0754e-04
Validation auc = 0.676526
Epoch 65
Validation auc = 0.664789
Epoch 66
Validation auc = 0.669484
Epoch 67
Validation auc = 0.692488
Epoch 68
Validation auc = 0.703756
Epoch 69
Loss = 1.3165e-01, PNorm = 23.2598, GNorm = 9.5915, lr_0 = 8.9978e-04
Validation auc = 0.707512
Epoch 70
Validation auc = 0.684977
Epoch 71
Validation auc = 0.647887
Epoch 72
Validation auc = 0.657277
Epoch 73
Validation auc = 0.665728
Epoch 74
Loss = 9.1187e-02, PNorm = 23.2892, GNorm = 2.2456, lr_0 = 8.9209e-04
Validation auc = 0.675587
Epoch 75
Validation auc = 0.676995
Epoch 76
Validation auc = 0.678873
Epoch 77
Validation auc = 0.660563
Epoch 78
Validation auc = 0.646009
Epoch 79
Loss = 2.1191e-01, PNorm = 23.3218, GNorm = 7.1984, lr_0 = 8.8447e-04
Validation auc = 0.627700
Epoch 80
Validation auc = 0.663850
Epoch 81
Validation auc = 0.664319
Epoch 82
Validation auc = 0.652582
Epoch 83
Validation auc = 0.656338
Epoch 84
Loss = 2.1812e-01, PNorm = 23.3541, GNorm = 7.1066, lr_0 = 8.7691e-04
Validation auc = 0.647418
Epoch 85
Validation auc = 0.645070
Epoch 86
Validation auc = 0.668545
Epoch 87
Validation auc = 0.692488
Epoch 88
Validation auc = 0.701408
Epoch 89
Loss = 2.6558e-01, PNorm = 23.3892, GNorm = 5.1673, lr_0 = 8.6941e-04
Validation auc = 0.693897
Epoch 90
Validation auc = 0.686854
Epoch 91
Validation auc = 0.655869
Epoch 92
Validation auc = 0.630047
Epoch 93
Validation auc = 0.638498
Epoch 94
Loss = 1.9923e-01, PNorm = 23.4252, GNorm = 9.1671, lr_0 = 8.6198e-04
Validation auc = 0.669953
Epoch 95
Validation auc = 0.715962
Epoch 96
Validation auc = 0.720657
Epoch 97
Validation auc = 0.708451
Epoch 98
Validation auc = 0.678873
Epoch 99
Loss = 8.4927e-02, PNorm = 23.4578, GNorm = 4.4792, lr_0 = 8.5461e-04
Validation auc = 0.631925
Epoch 100
Validation auc = 0.581221
Epoch 101
Validation auc = 0.600939
Epoch 102
Validation auc = 0.660094
Epoch 103
Validation auc = 0.688263
Epoch 104
Loss = 3.2538e-01, PNorm = 23.4909, GNorm = 8.1789, lr_0 = 8.4730e-04
Validation auc = 0.708451
Epoch 105
Validation auc = 0.694366
Epoch 106
Validation auc = 0.666667
Epoch 107
Validation auc = 0.638967
Epoch 108
Validation auc = 0.620657
Epoch 109
Loss = 1.7967e-01, PNorm = 23.5253, GNorm = 4.6611, lr_0 = 8.4006e-04
Validation auc = 0.625352
Epoch 110
Validation auc = 0.645540
Epoch 111
Validation auc = 0.661033
Epoch 112
Validation auc = 0.668545
Epoch 113
Validation auc = 0.690141
Epoch 114
Loss = 8.2150e-02, PNorm = 23.5638, GNorm = 2.0298, lr_0 = 8.3288e-04
Validation auc = 0.689202
Epoch 115
Validation auc = 0.673239
Epoch 116
Validation auc = 0.649765
Epoch 117
Validation auc = 0.631925
Epoch 118
Validation auc = 0.646479
Epoch 119
Loss = 5.2648e-02, PNorm = 23.5986, GNorm = 2.4111, lr_0 = 8.2576e-04
Validation auc = 0.650235
Epoch 120
Validation auc = 0.657746
Epoch 121
Validation auc = 0.661033
Epoch 122
Validation auc = 0.663380
Epoch 123
Validation auc = 0.674648
Epoch 124
Loss = 1.7427e-01, PNorm = 23.6292, GNorm = 1.4807, lr_0 = 8.1870e-04
Validation auc = 0.683099
Epoch 125
Validation auc = 0.669953
Epoch 126
Validation auc = 0.656808
Epoch 127
Validation auc = 0.632864
Epoch 128
Validation auc = 0.611268
Epoch 129
Loss = 1.8449e-01, PNorm = 23.6601, GNorm = 2.6572, lr_0 = 8.1170e-04
Validation auc = 0.609390
Epoch 130
Validation auc = 0.622535
Epoch 131
Validation auc = 0.644601
Epoch 132
Validation auc = 0.655399
Epoch 133
Validation auc = 0.667136
Epoch 134
Loss = 4.4464e-02, PNorm = 23.6888, GNorm = 3.1497, lr_0 = 8.0476e-04
Validation auc = 0.665728
Epoch 135
Validation auc = 0.658216
Epoch 136
Validation auc = 0.649765
Epoch 137
Validation auc = 0.656808
Epoch 138
Validation auc = 0.662911
Epoch 139
Loss = 1.8339e-01, PNorm = 23.7143, GNorm = 3.5593, lr_0 = 7.9788e-04
Validation auc = 0.661033
Epoch 140
Validation auc = 0.644601
Epoch 141
Validation auc = 0.638498
Epoch 142
Validation auc = 0.653052
Epoch 143
Validation auc = 0.653991
Epoch 144
Loss = 7.8658e-02, PNorm = 23.7369, GNorm = 4.1120, lr_0 = 7.9106e-04
Validation auc = 0.637089
Epoch 145
Validation auc = 0.624413
Epoch 146
Validation auc = 0.638967
Epoch 147
Validation auc = 0.659624
Epoch 148
Validation auc = 0.673709
Epoch 149
Loss = 4.9443e-02, PNorm = 23.7589, GNorm = 1.5623, lr_0 = 7.8430e-04
Validation auc = 0.674648
Epoch 150
Validation auc = 0.674648
Epoch 151
Validation auc = 0.674178
Epoch 152
Validation auc = 0.670423
Epoch 153
Validation auc = 0.666197
Epoch 154
Loss = 1.8842e-01, PNorm = 23.7757, GNorm = 4.2569, lr_0 = 7.7759e-04
Validation auc = 0.662441
Epoch 155
Validation auc = 0.655869
Epoch 156
Validation auc = 0.648357
Epoch 157
Validation auc = 0.659155
Epoch 158
Validation auc = 0.674648
Epoch 159
Loss = 3.8821e-02, PNorm = 23.7910, GNorm = 1.4546, lr_0 = 7.7095e-04
Validation auc = 0.696244
Epoch 160
Validation auc = 0.700469
Epoch 161
Validation auc = 0.698592
Epoch 162
Validation auc = 0.688263
Epoch 163
Validation auc = 0.676056
Epoch 164
Loss = 6.8419e-02, PNorm = 23.8072, GNorm = 2.7967, lr_0 = 7.6436e-04
Validation auc = 0.666197
Epoch 165
Validation auc = 0.660563
Epoch 166
Validation auc = 0.659155
Epoch 167
Validation auc = 0.652582
Epoch 168
Validation auc = 0.648826
Epoch 169
Loss = 3.9547e-02, PNorm = 23.8231, GNorm = 0.9404, lr_0 = 7.5782e-04
Validation auc = 0.639906
Epoch 170
Validation auc = 0.643192
Epoch 171
Validation auc = 0.648826
Epoch 172
Validation auc = 0.663380
Epoch 173
Validation auc = 0.663850
Epoch 174
Loss = 1.3240e-01, PNorm = 23.8410, GNorm = 2.9948, lr_0 = 7.5134e-04
Validation auc = 0.651643
Epoch 175
Validation auc = 0.641315
Epoch 176
Validation auc = 0.663380
Epoch 177
Validation auc = 0.672770
Epoch 178
Validation auc = 0.660094
Epoch 179
Loss = 4.5104e-02, PNorm = 23.8570, GNorm = 0.6173, lr_0 = 7.4492e-04
Validation auc = 0.661972
Epoch 180
Validation auc = 0.665258
Epoch 181
Validation auc = 0.667606
Epoch 182
Validation auc = 0.661502
Epoch 183
Validation auc = 0.660563
Epoch 184
Loss = 8.2058e-02, PNorm = 23.8740, GNorm = 1.2660, lr_0 = 7.3855e-04
Validation auc = 0.652113
Epoch 185
Validation auc = 0.666197
Epoch 186
Validation auc = 0.687324
Epoch 187
Validation auc = 0.693427
Epoch 188
Validation auc = 0.698592
Epoch 189
Loss = 7.3495e-02, PNorm = 23.8936, GNorm = 0.5887, lr_0 = 7.3224e-04
Validation auc = 0.691080
Epoch 190
Validation auc = 0.679812
Epoch 191
Validation auc = 0.669014
Epoch 192
Validation auc = 0.666667
Epoch 193
Validation auc = 0.672770
Epoch 194
Loss = 3.8303e-02, PNorm = 23.9108, GNorm = 1.9877, lr_0 = 7.2598e-04
Validation auc = 0.669484
Epoch 195
Validation auc = 0.662441
Epoch 196
Validation auc = 0.662911
Epoch 197
Validation auc = 0.667136
Epoch 198
Validation auc = 0.668545
Epoch 199
Loss = 1.7137e-01, PNorm = 23.9286, GNorm = 5.7552, lr_0 = 7.1977e-04
Validation auc = 0.663850
Epoch 200
Validation auc = 0.659155
Epoch 201
Validation auc = 0.668075
Epoch 202
Validation auc = 0.676995
Epoch 203
Validation auc = 0.686854
Epoch 204
Loss = 4.0237e-02, PNorm = 23.9494, GNorm = 4.1411, lr_0 = 7.1362e-04
Validation auc = 0.692958
Epoch 205
Validation auc = 0.693427
Epoch 206
Validation auc = 0.676056
Epoch 207
Validation auc = 0.661033
Epoch 208
Validation auc = 0.666197
Epoch 209
Loss = 5.4121e-02, PNorm = 23.9715, GNorm = 0.6116, lr_0 = 7.0752e-04
Validation auc = 0.684977
Epoch 210
Validation auc = 0.684038
Epoch 211
Validation auc = 0.682160
Epoch 212
Validation auc = 0.676056
Epoch 213
Validation auc = 0.679812
Epoch 214
Loss = 5.1974e-02, PNorm = 23.9967, GNorm = 2.7629, lr_0 = 7.0147e-04
Validation auc = 0.681221
Epoch 215
Validation auc = 0.676056
Epoch 216
Validation auc = 0.670423
Epoch 217
Validation auc = 0.654930
Epoch 218
Validation auc = 0.655869
Epoch 219
Loss = 6.3991e-02, PNorm = 24.0173, GNorm = 2.0776, lr_0 = 6.9548e-04
Validation auc = 0.660563
Epoch 220
Validation auc = 0.650235
Epoch 221
Validation auc = 0.633333
Epoch 222
Validation auc = 0.648357
Epoch 223
Validation auc = 0.673709
Epoch 224
Loss = 1.0979e-01, PNorm = 24.0414, GNorm = 7.1268, lr_0 = 6.8953e-04
Validation auc = 0.688732
Epoch 225
Validation auc = 0.688263
Epoch 226
Validation auc = 0.689671
Epoch 227
Validation auc = 0.687793
Epoch 228
Validation auc = 0.683568
Epoch 229
Loss = 7.5864e-02, PNorm = 24.0793, GNorm = 3.2273, lr_0 = 6.8364e-04
Validation auc = 0.681690
Epoch 230
Validation auc = 0.676056
Epoch 231
Validation auc = 0.682629
Epoch 232
Validation auc = 0.691080
Epoch 233
Validation auc = 0.694366
Epoch 234
Loss = 1.9663e-02, PNorm = 24.1076, GNorm = 0.9535, lr_0 = 6.7779e-04
Validation auc = 0.696714
Epoch 235
Validation auc = 0.696244
Epoch 236
Validation auc = 0.693427
Epoch 237
Validation auc = 0.684507
Epoch 238
Validation auc = 0.681690
Epoch 239
Loss = 7.5317e-02, PNorm = 24.1256, GNorm = 3.8002, lr_0 = 6.7200e-04
Validation auc = 0.680751
Epoch 240
Validation auc = 0.678404
Epoch 241
Validation auc = 0.677934
Epoch 242
Validation auc = 0.678873
Epoch 243
Validation auc = 0.677465
Epoch 244
Loss = 1.0645e-02, PNorm = 24.1400, GNorm = 0.5178, lr_0 = 6.6625e-04
Validation auc = 0.673239
Epoch 245
Validation auc = 0.668075
Epoch 246
Validation auc = 0.659624
Epoch 247
Validation auc = 0.651174
Epoch 248
Validation auc = 0.656808
Epoch 249
Loss = 2.6128e-02, PNorm = 24.1510, GNorm = 2.8522, lr_0 = 6.6056e-04
Validation auc = 0.650235
Epoch 250
Validation auc = 0.644601
Epoch 251
Validation auc = 0.643662
Epoch 252
Validation auc = 0.649296
Epoch 253
Validation auc = 0.653991
Epoch 254
Loss = 7.5784e-03, PNorm = 24.1612, GNorm = 0.1602, lr_0 = 6.5491e-04
Validation auc = 0.655399
Epoch 255
Validation auc = 0.654460
Epoch 256
Validation auc = 0.656338
Epoch 257
Validation auc = 0.655869
Epoch 258
Validation auc = 0.659624
Epoch 259
Loss = 2.1099e-02, PNorm = 24.1699, GNorm = 0.7196, lr_0 = 6.4931e-04
Validation auc = 0.660563
Epoch 260
Validation auc = 0.661033
Epoch 261
Validation auc = 0.655869
Epoch 262
Validation auc = 0.652582
Epoch 263
Validation auc = 0.657746
Epoch 264
Loss = 1.0928e-02, PNorm = 24.1779, GNorm = 0.5795, lr_0 = 6.4376e-04
Validation auc = 0.656808
Epoch 265
Validation auc = 0.657746
Epoch 266
Validation auc = 0.663380
Epoch 267
Validation auc = 0.662911
Epoch 268
Validation auc = 0.668545
Epoch 269
Loss = 6.4250e-02, PNorm = 24.1869, GNorm = 4.5272, lr_0 = 6.3826e-04
Validation auc = 0.666197
Epoch 270
Validation auc = 0.664789
Epoch 271
Validation auc = 0.662911
Epoch 272
Validation auc = 0.661972
Epoch 273
Validation auc = 0.661033
Epoch 274
Loss = 3.8328e-02, PNorm = 24.1959, GNorm = 2.7260, lr_0 = 6.3280e-04
Validation auc = 0.656808
Epoch 275
Validation auc = 0.653052
Epoch 276
Validation auc = 0.654460
Epoch 277
Validation auc = 0.654460
Epoch 278
Validation auc = 0.653521
Epoch 279
Loss = 8.3299e-02, PNorm = 24.2049, GNorm = 4.0695, lr_0 = 6.2739e-04
Validation auc = 0.648826
Epoch 280
Validation auc = 0.648357
Epoch 281
Validation auc = 0.651174
Epoch 282
Validation auc = 0.657277
Epoch 283
Validation auc = 0.660563
Epoch 284
Loss = 1.4188e-01, PNorm = 24.2181, GNorm = 6.8058, lr_0 = 6.2203e-04
Validation auc = 0.658685
Epoch 285
Validation auc = 0.658685
Epoch 286
Validation auc = 0.652582
Epoch 287
Validation auc = 0.654930
Epoch 288
Validation auc = 0.661033
Epoch 289
Loss = 1.0937e-01, PNorm = 24.2307, GNorm = 4.4036, lr_0 = 6.1671e-04
Validation auc = 0.663380
Epoch 290
Validation auc = 0.672300
Epoch 291
Validation auc = 0.674178
Epoch 292
Validation auc = 0.669484
Epoch 293
Validation auc = 0.668075
Epoch 294
Loss = 3.4151e-02, PNorm = 24.2439, GNorm = 2.8954, lr_0 = 6.1144e-04
Validation auc = 0.659155
Epoch 295
Validation auc = 0.647887
Epoch 296
Validation auc = 0.649296
Epoch 297
Validation auc = 0.646009
Epoch 298
Validation auc = 0.654460
Epoch 299
Loss = 8.5272e-02, PNorm = 24.2590, GNorm = 0.2371, lr_0 = 6.0621e-04
Validation auc = 0.650704
Model 0 best validation auc = 0.720657 on epoch 96
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.794401
Ensemble test auc = 0.794401
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.693427
Epoch 1
Validation auc = 0.694836
Epoch 2
Validation auc = 0.717371
Epoch 3
Validation auc = 0.720657
Epoch 4
Loss = 7.5555e-01, PNorm = 22.8055, GNorm = 6.1552, lr_0 = 6.5000e-04
Validation auc = 0.685446
Epoch 5
Validation auc = 0.623474
Epoch 6
Validation auc = 0.664789
Epoch 7
Validation auc = 0.646479
Epoch 8
Validation auc = 0.669014
Epoch 9
Loss = 7.6860e-01, PNorm = 22.8489, GNorm = 19.3467, lr_0 = 9.9743e-04
Validation auc = 0.648357
Epoch 10
Validation auc = 0.627700
Epoch 11
Validation auc = 0.654930
Epoch 12
Validation auc = 0.661033
Epoch 13
Validation auc = 0.652113
Epoch 14
Loss = 4.1296e-01, PNorm = 22.9017, GNorm = 8.9451, lr_0 = 9.8890e-04
Validation auc = 0.665258
Epoch 15
Validation auc = 0.637089
Epoch 16
Validation auc = 0.624883
Epoch 17
Validation auc = 0.638967
Epoch 18
Validation auc = 0.653991
Epoch 19
Loss = 2.1172e-01, PNorm = 22.9459, GNorm = 2.4328, lr_0 = 9.8045e-04
Validation auc = 0.679812
Epoch 20
Validation auc = 0.698592
Epoch 21
Validation auc = 0.680282
Epoch 22
Validation auc = 0.674178
Epoch 23
Validation auc = 0.619249
Epoch 24
Loss = 5.1246e-01, PNorm = 22.9838, GNorm = 22.8331, lr_0 = 9.7207e-04
Validation auc = 0.631455
Epoch 25
Validation auc = 0.641315
Epoch 26
Validation auc = 0.633803
Epoch 27
Validation auc = 0.626291
Epoch 28
Validation auc = 0.627700
Epoch 29
Loss = 2.4984e-01, PNorm = 23.0207, GNorm = 5.4228, lr_0 = 9.6376e-04
Validation auc = 0.609390
Epoch 30
Validation auc = 0.613146
Epoch 31
Validation auc = 0.615023
Epoch 32
Validation auc = 0.632864
Epoch 33
Validation auc = 0.655399
Epoch 34
Loss = 1.9079e-01, PNorm = 23.0563, GNorm = 2.2336, lr_0 = 9.5552e-04
Validation auc = 0.669014
Epoch 35
Validation auc = 0.655869
Epoch 36
Validation auc = 0.652582
Epoch 37
Validation auc = 0.663380
Epoch 38
Validation auc = 0.651174
Epoch 39
Loss = 8.2440e-02, PNorm = 23.0898, GNorm = 4.7180, lr_0 = 9.4735e-04
Validation auc = 0.636620
Epoch 40
Validation auc = 0.623474
Epoch 41
Validation auc = 0.621127
Epoch 42
Validation auc = 0.609390
Epoch 43
Validation auc = 0.624883
Epoch 44
Loss = 2.3751e-01, PNorm = 23.1198, GNorm = 8.8678, lr_0 = 9.3925e-04
Validation auc = 0.634742
Epoch 45
Validation auc = 0.614554
Epoch 46
Validation auc = 0.584507
Epoch 47
Validation auc = 0.584977
Epoch 48
Validation auc = 0.617371
Epoch 49
Loss = 2.0842e-01, PNorm = 23.1517, GNorm = 9.1486, lr_0 = 9.3122e-04
Validation auc = 0.632864
Epoch 50
Validation auc = 0.651174
Epoch 51
Validation auc = 0.649296
Epoch 52
Validation auc = 0.639437
Epoch 53
Validation auc = 0.625822
Epoch 54
Loss = 2.1174e-01, PNorm = 23.1840, GNorm = 7.7229, lr_0 = 9.2326e-04
Validation auc = 0.618310
Epoch 55
Validation auc = 0.639437
Epoch 56
Validation auc = 0.669953
Epoch 57
Validation auc = 0.686854
Epoch 58
Validation auc = 0.672770
Epoch 59
Loss = 9.8694e-02, PNorm = 23.2118, GNorm = 0.8759, lr_0 = 9.1537e-04
Validation auc = 0.649765
Epoch 60
Validation auc = 0.623944
Epoch 61
Validation auc = 0.614554
Epoch 62
Validation auc = 0.615023
Epoch 63
Validation auc = 0.647887
Epoch 64
Loss = 3.2418e-01, PNorm = 23.2393, GNorm = 14.2740, lr_0 = 9.0754e-04
Validation auc = 0.644601
Epoch 65
Validation auc = 0.648826
Epoch 66
Validation auc = 0.615962
Epoch 67
Validation auc = 0.632864
Epoch 68
Validation auc = 0.676056
Epoch 69
Loss = 4.0172e-01, PNorm = 23.2770, GNorm = 9.4713, lr_0 = 8.9978e-04
Validation auc = 0.668075
Epoch 70
Validation auc = 0.652113
Epoch 71
Validation auc = 0.661972
Epoch 72
Validation auc = 0.650704
Epoch 73
Validation auc = 0.621596
Epoch 74
Loss = 1.7295e-01, PNorm = 23.3146, GNorm = 11.6066, lr_0 = 8.9209e-04
Validation auc = 0.648826
Epoch 75
Validation auc = 0.674178
Epoch 76
Validation auc = 0.668545
Epoch 77
Validation auc = 0.624883
Epoch 78
Validation auc = 0.612676
Epoch 79
Loss = 7.0569e-02, PNorm = 23.3492, GNorm = 2.2061, lr_0 = 8.8447e-04
Validation auc = 0.647887
Epoch 80
Validation auc = 0.671831
Epoch 81
Validation auc = 0.675117
Epoch 82
Validation auc = 0.677465
Epoch 83
Validation auc = 0.705634
Epoch 84
Loss = 6.4570e-02, PNorm = 23.3811, GNorm = 5.2541, lr_0 = 8.7691e-04
Validation auc = 0.719718
Epoch 85
Validation auc = 0.713615
Epoch 86
Validation auc = 0.709859
Epoch 87
Validation auc = 0.689202
Epoch 88
Validation auc = 0.684038
Epoch 89
Loss = 2.5971e-01, PNorm = 23.4040, GNorm = 8.6170, lr_0 = 8.6941e-04
Validation auc = 0.659624
Epoch 90
Validation auc = 0.633333
Epoch 91
Validation auc = 0.643662
Epoch 92
Validation auc = 0.680282
Epoch 93
Validation auc = 0.676995
Epoch 94
Loss = 1.1035e-01, PNorm = 23.4301, GNorm = 6.8538, lr_0 = 8.6198e-04
Validation auc = 0.673709
Epoch 95
Validation auc = 0.657746
Epoch 96
Validation auc = 0.638498
Epoch 97
Validation auc = 0.623944
Epoch 98
Validation auc = 0.624413
Epoch 99
Loss = 1.4762e-01, PNorm = 23.4540, GNorm = 3.2245, lr_0 = 8.5461e-04
Validation auc = 0.643662
Epoch 100
Validation auc = 0.643662
Epoch 101
Validation auc = 0.646948
Epoch 102
Validation auc = 0.659155
Epoch 103
Validation auc = 0.659155
Epoch 104
Loss = 1.2877e-01, PNorm = 23.4748, GNorm = 5.1372, lr_0 = 8.4730e-04
Validation auc = 0.661972
Epoch 105
Validation auc = 0.673239
Epoch 106
Validation auc = 0.675117
Epoch 107
Validation auc = 0.669953
Epoch 108
Validation auc = 0.654460
Epoch 109
Loss = 9.7492e-02, PNorm = 23.4958, GNorm = 0.9293, lr_0 = 8.4006e-04
Validation auc = 0.644131
Epoch 110
Validation auc = 0.640376
Epoch 111
Validation auc = 0.647887
Epoch 112
Validation auc = 0.650235
Epoch 113
Validation auc = 0.652582
Epoch 114
Loss = 1.7565e-01, PNorm = 23.5164, GNorm = 3.6831, lr_0 = 8.3288e-04
Validation auc = 0.645070
Epoch 115
Validation auc = 0.652582
Epoch 116
Validation auc = 0.664319
Epoch 117
Validation auc = 0.667136
Epoch 118
Validation auc = 0.653991
Epoch 119
Loss = 8.8990e-02, PNorm = 23.5383, GNorm = 2.2435, lr_0 = 8.2576e-04
Validation auc = 0.630986
Epoch 120
Validation auc = 0.621596
Epoch 121
Validation auc = 0.645540
Epoch 122
Validation auc = 0.652113
Epoch 123
Validation auc = 0.658685
Epoch 124
Loss = 1.3726e-01, PNorm = 23.5630, GNorm = 4.5965, lr_0 = 8.1870e-04
Validation auc = 0.652113
Epoch 125
Validation auc = 0.649765
Epoch 126
Validation auc = 0.670423
Epoch 127
Validation auc = 0.688263
Epoch 128
Validation auc = 0.688732
Epoch 129
Loss = 2.2642e-01, PNorm = 23.5926, GNorm = 3.1160, lr_0 = 8.1170e-04
Validation auc = 0.665258
Epoch 130
Validation auc = 0.637559
Epoch 131
Validation auc = 0.607981
Epoch 132
Validation auc = 0.579343
Epoch 133
Validation auc = 0.601408
Epoch 134
Loss = 6.9044e-02, PNorm = 23.6225, GNorm = 3.0036, lr_0 = 8.0476e-04
Validation auc = 0.632394
Epoch 135
Validation auc = 0.648357
Epoch 136
Validation auc = 0.643192
Epoch 137
Validation auc = 0.629108
Epoch 138
Validation auc = 0.627700
Epoch 139
Loss = 5.3236e-02, PNorm = 23.6505, GNorm = 3.0014, lr_0 = 7.9788e-04
Validation auc = 0.626291
Epoch 140
Validation auc = 0.631925
Epoch 141
Validation auc = 0.639906
Epoch 142
Validation auc = 0.651174
Epoch 143
Validation auc = 0.653991
Epoch 144
Loss = 3.3359e-02, PNorm = 23.6714, GNorm = 1.3506, lr_0 = 7.9106e-04
Validation auc = 0.652582
Epoch 145
Validation auc = 0.656338
Epoch 146
Validation auc = 0.664319
Epoch 147
Validation auc = 0.659624
Epoch 148
Validation auc = 0.640845
Epoch 149
Loss = 1.5230e-01, PNorm = 23.6925, GNorm = 4.7472, lr_0 = 7.8430e-04
Validation auc = 0.629108
Epoch 150
Validation auc = 0.630516
Epoch 151
Validation auc = 0.640376
Epoch 152
Validation auc = 0.654460
Epoch 153
Validation auc = 0.668545
Epoch 154
Loss = 2.3879e-01, PNorm = 23.7169, GNorm = 5.6763, lr_0 = 7.7759e-04
Validation auc = 0.662911
Epoch 155
Validation auc = 0.649296
Epoch 156
Validation auc = 0.637559
Epoch 157
Validation auc = 0.629108
Epoch 158
Validation auc = 0.639906
Epoch 159
Loss = 8.4050e-02, PNorm = 23.7469, GNorm = 1.7709, lr_0 = 7.7095e-04
Validation auc = 0.655399
Epoch 160
Validation auc = 0.663380
Epoch 161
Validation auc = 0.669484
Epoch 162
Validation auc = 0.663380
Epoch 163
Validation auc = 0.654930
Epoch 164
Loss = 1.5484e-02, PNorm = 23.7755, GNorm = 1.1164, lr_0 = 7.6436e-04
Validation auc = 0.650235
Epoch 165
Validation auc = 0.636150
Epoch 166
Validation auc = 0.621127
Epoch 167
Validation auc = 0.647887
Epoch 168
Validation auc = 0.658216
Epoch 169
Loss = 1.2913e-01, PNorm = 23.7978, GNorm = 5.0536, lr_0 = 7.5782e-04
Validation auc = 0.663380
Epoch 170
Validation auc = 0.644131
Epoch 171
Validation auc = 0.625822
Epoch 172
Validation auc = 0.619718
Epoch 173
Validation auc = 0.645070
Epoch 174
Loss = 3.2647e-02, PNorm = 23.8221, GNorm = 3.0436, lr_0 = 7.5134e-04
Validation auc = 0.662441
Epoch 175
Validation auc = 0.665258
Epoch 176
Validation auc = 0.666197
Epoch 177
Validation auc = 0.663380
Epoch 178
Validation auc = 0.638498
Epoch 179
Loss = 1.1832e-01, PNorm = 23.8482, GNorm = 7.6821, lr_0 = 7.4492e-04
Validation auc = 0.634742
Epoch 180
Validation auc = 0.636150
Epoch 181
Validation auc = 0.645070
Epoch 182
Validation auc = 0.663380
Epoch 183
Validation auc = 0.669953
Epoch 184
Loss = 4.0097e-02, PNorm = 23.8702, GNorm = 3.3538, lr_0 = 7.3855e-04
Validation auc = 0.678404
Epoch 185
Validation auc = 0.666667
Epoch 186
Validation auc = 0.658216
Epoch 187
Validation auc = 0.641784
Epoch 188
Validation auc = 0.631925
Epoch 189
Loss = 5.0970e-02, PNorm = 23.8908, GNorm = 4.6881, lr_0 = 7.3224e-04
Validation auc = 0.615493
Epoch 190
Validation auc = 0.603756
Epoch 191
Validation auc = 0.600469
Epoch 192
Validation auc = 0.610798
Epoch 193
Validation auc = 0.623005
Epoch 194
Loss = 1.0367e-01, PNorm = 23.9090, GNorm = 1.8979, lr_0 = 7.2598e-04
Validation auc = 0.624413
Epoch 195
Validation auc = 0.628169
Epoch 196
Validation auc = 0.645540
Epoch 197
Validation auc = 0.660563
Epoch 198
Validation auc = 0.666667
Epoch 199
Loss = 4.2889e-02, PNorm = 23.9340, GNorm = 2.9431, lr_0 = 7.1977e-04
Validation auc = 0.669014
Epoch 200
Validation auc = 0.673709
Epoch 201
Validation auc = 0.665258
Epoch 202
Validation auc = 0.652582
Epoch 203
Validation auc = 0.640376
Epoch 204
Loss = 3.1059e-02, PNorm = 23.9557, GNorm = 1.5770, lr_0 = 7.1362e-04
Validation auc = 0.638498
Epoch 205
Validation auc = 0.634272
Epoch 206
Validation auc = 0.640845
Epoch 207
Validation auc = 0.646948
Epoch 208
Validation auc = 0.652582
Epoch 209
Loss = 8.0298e-02, PNorm = 23.9742, GNorm = 4.1966, lr_0 = 7.0752e-04
Validation auc = 0.637089
Epoch 210
Validation auc = 0.633803
Epoch 211
Validation auc = 0.618310
Epoch 212
Validation auc = 0.621596
Epoch 213
Validation auc = 0.640376
Epoch 214
Loss = 9.3207e-02, PNorm = 23.9963, GNorm = 6.6879, lr_0 = 7.0147e-04
Validation auc = 0.647887
Epoch 215
Validation auc = 0.655399
Epoch 216
Validation auc = 0.659155
Epoch 217
Validation auc = 0.654460
Epoch 218
Validation auc = 0.645070
Epoch 219
Loss = 4.4636e-02, PNorm = 24.0213, GNorm = 1.7137, lr_0 = 6.9548e-04
Validation auc = 0.638498
Epoch 220
Validation auc = 0.629577
Epoch 221
Validation auc = 0.627700
Epoch 222
Validation auc = 0.629577
Epoch 223
Validation auc = 0.621596
Epoch 224
Loss = 3.8092e-02, PNorm = 24.0419, GNorm = 1.7147, lr_0 = 6.8953e-04
Validation auc = 0.620657
Epoch 225
Validation auc = 0.628169
Epoch 226
Validation auc = 0.636620
Epoch 227
Validation auc = 0.646009
Epoch 228
Validation auc = 0.648357
Epoch 229
Loss = 9.7845e-02, PNorm = 24.0595, GNorm = 3.7808, lr_0 = 6.8364e-04
Validation auc = 0.649765
Epoch 230
Validation auc = 0.653521
Epoch 231
Validation auc = 0.651643
Epoch 232
Validation auc = 0.641784
Epoch 233
Validation auc = 0.643192
Epoch 234
Loss = 2.1836e-02, PNorm = 24.0735, GNorm = 1.5162, lr_0 = 6.7779e-04
Validation auc = 0.653052
Epoch 235
Validation auc = 0.664789
Epoch 236
Validation auc = 0.676526
Epoch 237
Validation auc = 0.672770
Epoch 238
Validation auc = 0.665728
Epoch 239
Loss = 3.6049e-02, PNorm = 24.0876, GNorm = 2.1606, lr_0 = 6.7200e-04
Validation auc = 0.645540
Epoch 240
Validation auc = 0.610329
Epoch 241
Validation auc = 0.632864
Epoch 242
Validation auc = 0.638967
Epoch 243
Validation auc = 0.654460
Epoch 244
Loss = 1.1251e-01, PNorm = 24.1038, GNorm = 1.7754, lr_0 = 6.6625e-04
Validation auc = 0.661033
Epoch 245
Validation auc = 0.669953
Epoch 246
Validation auc = 0.672770
Epoch 247
Validation auc = 0.658685
Epoch 248
Validation auc = 0.646479
Epoch 249
Loss = 5.2551e-02, PNorm = 24.1229, GNorm = 5.4987, lr_0 = 6.6056e-04
Validation auc = 0.635211
Epoch 250
Validation auc = 0.647418
Epoch 251
Validation auc = 0.648826
Epoch 252
Validation auc = 0.659624
Epoch 253
Validation auc = 0.669014
Epoch 254
Loss = 5.1607e-02, PNorm = 24.1421, GNorm = 1.7898, lr_0 = 6.5491e-04
Validation auc = 0.672770
Epoch 255
Validation auc = 0.675587
Epoch 256
Validation auc = 0.679812
Epoch 257
Validation auc = 0.678404
Epoch 258
Validation auc = 0.666197
Epoch 259
Loss = 8.3003e-02, PNorm = 24.1574, GNorm = 4.1731, lr_0 = 6.4931e-04
Validation auc = 0.631455
Epoch 260
Validation auc = 0.629577
Epoch 261
Validation auc = 0.666197
Epoch 262
Validation auc = 0.688732
Epoch 263
Validation auc = 0.694366
Epoch 264
Loss = 5.6042e-02, PNorm = 24.1767, GNorm = 0.6554, lr_0 = 6.4376e-04
Validation auc = 0.684507
Epoch 265
Validation auc = 0.676056
Epoch 266
Validation auc = 0.664789
Epoch 267
Validation auc = 0.648826
Epoch 268
Validation auc = 0.626761
Epoch 269
Loss = 5.0283e-02, PNorm = 24.1934, GNorm = 1.4888, lr_0 = 6.3826e-04
Validation auc = 0.616901
Epoch 270
Validation auc = 0.626291
Epoch 271
Validation auc = 0.642723
Epoch 272
Validation auc = 0.655869
Epoch 273
Validation auc = 0.668545
Epoch 274
Loss = 3.6565e-02, PNorm = 24.2068, GNorm = 2.9659, lr_0 = 6.3280e-04
Validation auc = 0.674178
Epoch 275
Validation auc = 0.674178
Epoch 276
Validation auc = 0.665258
Epoch 277
Validation auc = 0.659624
Epoch 278
Validation auc = 0.649765
Epoch 279
Loss = 2.0503e-02, PNorm = 24.2174, GNorm = 0.7884, lr_0 = 6.2739e-04
Validation auc = 0.648826
Epoch 280
Validation auc = 0.648826
Epoch 281
Validation auc = 0.650704
Epoch 282
Validation auc = 0.651174
Epoch 283
Validation auc = 0.658216
Epoch 284
Loss = 2.0436e-02, PNorm = 24.2265, GNorm = 0.4258, lr_0 = 6.2203e-04
Validation auc = 0.663850
Epoch 285
Validation auc = 0.663850
Epoch 286
Validation auc = 0.667606
Epoch 287
Validation auc = 0.670892
Epoch 288
Validation auc = 0.669484
Epoch 289
Loss = 1.8734e-02, PNorm = 24.2346, GNorm = 3.2485, lr_0 = 6.1671e-04
Validation auc = 0.665258
Epoch 290
Validation auc = 0.641784
Epoch 291
Validation auc = 0.628638
Epoch 292
Validation auc = 0.637089
Epoch 293
Validation auc = 0.654460
Epoch 294
Loss = 1.0431e-02, PNorm = 24.2450, GNorm = 1.2536, lr_0 = 6.1144e-04
Validation auc = 0.669014
Epoch 295
Validation auc = 0.681690
Epoch 296
Validation auc = 0.683568
Epoch 297
Validation auc = 0.678404
Epoch 298
Validation auc = 0.670892
Epoch 299
Loss = 4.7290e-02, PNorm = 24.2573, GNorm = 1.5613, lr_0 = 6.0621e-04
Validation auc = 0.669953
Model 0 best validation auc = 0.720657 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.836845
Ensemble test auc = 0.836845
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.630047
Epoch 1
Validation auc = 0.662441
Epoch 2
Validation auc = 0.706103
Epoch 3
Validation auc = 0.715962
Epoch 4
Loss = 1.0738e+00, PNorm = 22.8061, GNorm = 9.6652, lr_0 = 6.5000e-04
Validation auc = 0.689671
Epoch 5
Validation auc = 0.667136
Epoch 6
Validation auc = 0.652582
Epoch 7
Validation auc = 0.620188
Epoch 8
Validation auc = 0.619718
Epoch 9
Loss = 8.5374e-01, PNorm = 22.8466, GNorm = 23.1103, lr_0 = 9.9743e-04
Validation auc = 0.622300
Epoch 10
Validation auc = 0.644601
Epoch 11
Validation auc = 0.638498
Epoch 12
Validation auc = 0.639437
Epoch 13
Validation auc = 0.640845
Epoch 14
Loss = 6.4463e-01, PNorm = 22.9000, GNorm = 9.8170, lr_0 = 9.8890e-04
Validation auc = 0.638028
Epoch 15
Validation auc = 0.662441
Epoch 16
Validation auc = 0.673239
Epoch 17
Validation auc = 0.673709
Epoch 18
Validation auc = 0.670892
Epoch 19
Loss = 4.1253e-01, PNorm = 22.9453, GNorm = 9.0382, lr_0 = 9.8045e-04
Validation auc = 0.671362
Epoch 20
Validation auc = 0.658685
Epoch 21
Validation auc = 0.653052
Epoch 22
Validation auc = 0.680282
Epoch 23
Validation auc = 0.695305
Epoch 24
Loss = 1.9430e-01, PNorm = 22.9838, GNorm = 4.9447, lr_0 = 9.7207e-04
Validation auc = 0.673239
Epoch 25
Validation auc = 0.669484
Epoch 26
Validation auc = 0.651174
Epoch 27
Validation auc = 0.638028
Epoch 28
Validation auc = 0.639437
Epoch 29
Loss = 2.4850e-01, PNorm = 23.0181, GNorm = 3.5701, lr_0 = 9.6376e-04
Validation auc = 0.651643
Epoch 30
Validation auc = 0.666667
Epoch 31
Validation auc = 0.692958
Epoch 32
Validation auc = 0.676995
Epoch 33
Validation auc = 0.651174
Epoch 34
Loss = 2.4586e-01, PNorm = 23.0505, GNorm = 4.6439, lr_0 = 9.5552e-04
Validation auc = 0.653052
Epoch 35
Validation auc = 0.652582
Epoch 36
Validation auc = 0.659624
Epoch 37
Validation auc = 0.667606
Epoch 38
Validation auc = 0.650469
Epoch 39
Loss = 2.7314e-01, PNorm = 23.0832, GNorm = 6.8669, lr_0 = 9.4735e-04
Validation auc = 0.620188
Epoch 40
Validation auc = 0.619249
Epoch 41
Validation auc = 0.644601
Epoch 42
Validation auc = 0.645540
Epoch 43
Validation auc = 0.616901
Epoch 44
Loss = 2.1235e-01, PNorm = 23.1169, GNorm = 2.0813, lr_0 = 9.3925e-04
Validation auc = 0.646009
Epoch 45
Validation auc = 0.681221
Epoch 46
Validation auc = 0.681221
Epoch 47
Validation auc = 0.684507
Epoch 48
Validation auc = 0.669014
Epoch 49
Loss = 1.0127e-01, PNorm = 23.1481, GNorm = 3.6040, lr_0 = 9.3122e-04
Validation auc = 0.647418
Epoch 50
Validation auc = 0.677934
Epoch 51
Validation auc = 0.686854
Epoch 52
Validation auc = 0.680282
Epoch 53
Validation auc = 0.653052
Epoch 54
Loss = 1.8422e-01, PNorm = 23.1745, GNorm = 3.3522, lr_0 = 9.2326e-04
Validation auc = 0.670892
Epoch 55
Validation auc = 0.676056
Epoch 56
Validation auc = 0.659624
Epoch 57
Validation auc = 0.656338
Epoch 58
Validation auc = 0.659624
Epoch 59
Loss = 4.2440e-01, PNorm = 23.1998, GNorm = 18.5465, lr_0 = 9.1537e-04
Validation auc = 0.648826
Epoch 60
Validation auc = 0.629577
Epoch 61
Validation auc = 0.652582
Epoch 62
Validation auc = 0.657746
Epoch 63
Validation auc = 0.646479
Epoch 64
Loss = 1.0440e-01, PNorm = 23.2264, GNorm = 5.6597, lr_0 = 9.0754e-04
Validation auc = 0.647418
Epoch 65
Validation auc = 0.646948
Epoch 66
Validation auc = 0.646479
Epoch 67
Validation auc = 0.630516
Epoch 68
Validation auc = 0.638028
Epoch 69
Loss = 6.5479e-02, PNorm = 23.2504, GNorm = 0.8497, lr_0 = 8.9978e-04
Validation auc = 0.661972
Epoch 70
Validation auc = 0.662441
Epoch 71
Validation auc = 0.650704
Epoch 72
Validation auc = 0.649765
Epoch 73
Validation auc = 0.658685
Epoch 74
Loss = 1.5639e-01, PNorm = 23.2702, GNorm = 3.9047, lr_0 = 8.9209e-04
Validation auc = 0.658216
Epoch 75
Validation auc = 0.665258
Epoch 76
Validation auc = 0.670892
Epoch 77
Validation auc = 0.660094
Epoch 78
Validation auc = 0.644131
Epoch 79
Loss = 8.2007e-02, PNorm = 23.2875, GNorm = 1.1891, lr_0 = 8.8447e-04
Validation auc = 0.644601
Epoch 80
Validation auc = 0.644601
Epoch 81
Validation auc = 0.662441
Epoch 82
Validation auc = 0.669953
Epoch 83
Validation auc = 0.654460
Epoch 84
Loss = 1.2798e-01, PNorm = 23.3044, GNorm = 3.5998, lr_0 = 8.7691e-04
Validation auc = 0.632864
Epoch 85
Validation auc = 0.647418
Epoch 86
Validation auc = 0.659155
Epoch 87
Validation auc = 0.677465
Epoch 88
Validation auc = 0.678638
Epoch 89
Loss = 1.1003e-01, PNorm = 23.3232, GNorm = 5.5493, lr_0 = 8.6941e-04
Validation auc = 0.671831
Epoch 90
Validation auc = 0.666197
Epoch 91
Validation auc = 0.667136
Epoch 92
Validation auc = 0.663850
Epoch 93
Validation auc = 0.671362
Epoch 94
Loss = 1.0039e-01, PNorm = 23.3502, GNorm = 1.5742, lr_0 = 8.6198e-04
Validation auc = 0.649296
Epoch 95
Validation auc = 0.632864
Epoch 96
Validation auc = 0.646009
Epoch 97
Validation auc = 0.678404
Epoch 98
Validation auc = 0.682160
Epoch 99
Loss = 2.0878e-01, PNorm = 23.3809, GNorm = 8.1562, lr_0 = 8.5461e-04
Validation auc = 0.685915
Epoch 100
Validation auc = 0.705634
Epoch 101
Validation auc = 0.690610
Epoch 102
Validation auc = 0.675587
Epoch 103
Validation auc = 0.669014
Epoch 104
Loss = 7.2119e-02, PNorm = 23.4091, GNorm = 8.2858, lr_0 = 8.4730e-04
Validation auc = 0.662441
Epoch 105
Validation auc = 0.656338
Epoch 106
Validation auc = 0.651174
Epoch 107
Validation auc = 0.661972
Epoch 108
Validation auc = 0.665258
Epoch 109
Loss = 1.4072e-01, PNorm = 23.4386, GNorm = 3.7743, lr_0 = 8.4006e-04
Validation auc = 0.662441
Epoch 110
Validation auc = 0.653521
Epoch 111
Validation auc = 0.645070
Epoch 112
Validation auc = 0.643192
Epoch 113
Validation auc = 0.653052
Epoch 114
Loss = 4.2449e-02, PNorm = 23.4659, GNorm = 0.8992, lr_0 = 8.3288e-04
Validation auc = 0.658685
Epoch 115
Validation auc = 0.659624
Epoch 116
Validation auc = 0.654460
Epoch 117
Validation auc = 0.647887
Epoch 118
Validation auc = 0.641784
Epoch 119
Loss = 1.4144e-01, PNorm = 23.4902, GNorm = 7.6634, lr_0 = 8.2576e-04
Validation auc = 0.649765
Epoch 120
Validation auc = 0.665728
Epoch 121
Validation auc = 0.674648
Epoch 122
Validation auc = 0.678404
Epoch 123
Validation auc = 0.672770
Epoch 124
Loss = 1.9849e-01, PNorm = 23.5178, GNorm = 5.9434, lr_0 = 8.1870e-04
Validation auc = 0.665728
Epoch 125
Validation auc = 0.657746
Epoch 126
Validation auc = 0.662911
Epoch 127
Validation auc = 0.664789
Epoch 128
Validation auc = 0.661033
Epoch 129
Loss = 3.8668e-02, PNorm = 23.5447, GNorm = 1.1092, lr_0 = 8.1170e-04
Validation auc = 0.657746
Epoch 130
Validation auc = 0.663380
Epoch 131
Validation auc = 0.666667
Epoch 132
Validation auc = 0.658685
Epoch 133
Validation auc = 0.659624
Epoch 134
Loss = 1.6086e-01, PNorm = 23.5689, GNorm = 10.8922, lr_0 = 8.0476e-04
Validation auc = 0.652113
Epoch 135
Validation auc = 0.659155
Epoch 136
Validation auc = 0.653991
Epoch 137
Validation auc = 0.648357
Epoch 138
Validation auc = 0.638967
Epoch 139
Loss = 2.9373e-02, PNorm = 23.5943, GNorm = 1.4641, lr_0 = 7.9788e-04
Validation auc = 0.639906
Epoch 140
Validation auc = 0.644601
Epoch 141
Validation auc = 0.654460
Epoch 142
Validation auc = 0.657746
Epoch 143
Validation auc = 0.662911
Epoch 144
Loss = 4.8903e-02, PNorm = 23.6153, GNorm = 1.0488, lr_0 = 7.9106e-04
Validation auc = 0.663380
Epoch 145
Validation auc = 0.655869
Epoch 146
Validation auc = 0.652582
Epoch 147
Validation auc = 0.658216
Epoch 148
Validation auc = 0.645070
Epoch 149
Loss = 1.2878e-01, PNorm = 23.6345, GNorm = 6.5482, lr_0 = 7.8430e-04
Validation auc = 0.628638
Epoch 150
Validation auc = 0.638028
Epoch 151
Validation auc = 0.644131
Epoch 152
Validation auc = 0.650235
Epoch 153
Validation auc = 0.663380
Epoch 154
Loss = 1.0893e-01, PNorm = 23.6567, GNorm = 4.0003, lr_0 = 7.7759e-04
Validation auc = 0.669484
Epoch 155
Validation auc = 0.667606
Epoch 156
Validation auc = 0.665258
Epoch 157
Validation auc = 0.661972
Epoch 158
Validation auc = 0.649765
Epoch 159
Loss = 1.3050e-01, PNorm = 23.6776, GNorm = 1.2433, lr_0 = 7.7095e-04
Validation auc = 0.646009
Epoch 160
Validation auc = 0.654930
Epoch 161
Validation auc = 0.661502
Epoch 162
Validation auc = 0.664319
Epoch 163
Validation auc = 0.666667
Epoch 164
Loss = 5.7288e-02, PNorm = 23.7016, GNorm = 3.8984, lr_0 = 7.6436e-04
Validation auc = 0.679343
Epoch 165
Validation auc = 0.685446
Epoch 166
Validation auc = 0.666667
Epoch 167
Validation auc = 0.645070
Epoch 168
Validation auc = 0.663850
Epoch 169
Loss = 5.5566e-02, PNorm = 23.7230, GNorm = 3.5474, lr_0 = 7.5782e-04
Validation auc = 0.686854
Epoch 170
Validation auc = 0.689671
Epoch 171
Validation auc = 0.683568
Epoch 172
Validation auc = 0.674648
Epoch 173
Validation auc = 0.667606
Epoch 174
Loss = 1.2735e-01, PNorm = 23.7461, GNorm = 4.8775, lr_0 = 7.5134e-04
Validation auc = 0.660094
Epoch 175
Validation auc = 0.660563
Epoch 176
Validation auc = 0.666197
Epoch 177
Validation auc = 0.670423
Epoch 178
Validation auc = 0.663850
Epoch 179
Loss = 1.3650e-01, PNorm = 23.7667, GNorm = 4.5409, lr_0 = 7.4492e-04
Validation auc = 0.648357
Epoch 180
Validation auc = 0.641784
Epoch 181
Validation auc = 0.630047
Epoch 182
Validation auc = 0.632394
Epoch 183
Validation auc = 0.651643
Epoch 184
Loss = 4.8056e-02, PNorm = 23.7828, GNorm = 2.8452, lr_0 = 7.3855e-04
Validation auc = 0.666667
Epoch 185
Validation auc = 0.669014
Epoch 186
Validation auc = 0.654930
Epoch 187
Validation auc = 0.669484
Epoch 188
Validation auc = 0.684038
Epoch 189
Loss = 3.2819e-02, PNorm = 23.7988, GNorm = 1.3995, lr_0 = 7.3224e-04
Validation auc = 0.694366
Epoch 190
Validation auc = 0.684507
Epoch 191
Validation auc = 0.669484
Epoch 192
Validation auc = 0.661502
Epoch 193
Validation auc = 0.656808
Epoch 194
Loss = 3.1937e-02, PNorm = 23.8157, GNorm = 1.6095, lr_0 = 7.2598e-04
Validation auc = 0.649296
Epoch 195
Validation auc = 0.643662
Epoch 196
Validation auc = 0.650704
Epoch 197
Validation auc = 0.658685
Epoch 198
Validation auc = 0.652113
Epoch 199
Loss = 2.9912e-02, PNorm = 23.8318, GNorm = 1.2261, lr_0 = 7.1977e-04
Validation auc = 0.643192
Epoch 200
Validation auc = 0.636150
Epoch 201
Validation auc = 0.630047
Epoch 202
Validation auc = 0.624413
Epoch 203
Validation auc = 0.625352
Epoch 204
Loss = 1.2858e-02, PNorm = 23.8468, GNorm = 0.9192, lr_0 = 7.1362e-04
Validation auc = 0.631455
Epoch 205
Validation auc = 0.630047
Epoch 206
Validation auc = 0.630516
Epoch 207
Validation auc = 0.628169
Epoch 208
Validation auc = 0.631455
Epoch 209
Loss = 7.8874e-02, PNorm = 23.8594, GNorm = 0.5834, lr_0 = 7.0752e-04
Validation auc = 0.639437
Epoch 210
Validation auc = 0.645070
Epoch 211
Validation auc = 0.649765
Epoch 212
Validation auc = 0.654930
Epoch 213
Validation auc = 0.656338
Epoch 214
Loss = 1.3409e-02, PNorm = 23.8707, GNorm = 0.3526, lr_0 = 7.0147e-04
Validation auc = 0.655869
Epoch 215
Validation auc = 0.650235
Epoch 216
Validation auc = 0.649765
Epoch 217
Validation auc = 0.646948
Epoch 218
Validation auc = 0.649765
Epoch 219
Loss = 4.9588e-02, PNorm = 23.8809, GNorm = 2.1943, lr_0 = 6.9548e-04
Validation auc = 0.651174
Epoch 220
Validation auc = 0.646479
Epoch 221
Validation auc = 0.645540
Epoch 222
Validation auc = 0.639906
Epoch 223
Validation auc = 0.642723
Epoch 224
Loss = 2.3445e-02, PNorm = 23.8912, GNorm = 1.7999, lr_0 = 6.8953e-04
Validation auc = 0.644601
Epoch 225
Validation auc = 0.666197
Epoch 226
Validation auc = 0.674178
Epoch 227
Validation auc = 0.686854
Epoch 228
Validation auc = 0.682629
Epoch 229
Loss = 2.6638e-02, PNorm = 23.9097, GNorm = 1.7227, lr_0 = 6.8364e-04
Validation auc = 0.682629
Epoch 230
Validation auc = 0.683568
Epoch 231
Validation auc = 0.680282
Epoch 232
Validation auc = 0.676526
Epoch 233
Validation auc = 0.666667
Epoch 234
Loss = 2.5135e-02, PNorm = 23.9304, GNorm = 1.4389, lr_0 = 6.7779e-04
Validation auc = 0.662911
Epoch 235
Validation auc = 0.660563
Epoch 236
Validation auc = 0.662911
Epoch 237
Validation auc = 0.667136
Epoch 238
Validation auc = 0.678873
Epoch 239
Loss = 1.0579e-02, PNorm = 23.9471, GNorm = 1.3839, lr_0 = 6.7200e-04
Validation auc = 0.684038
Epoch 240
Validation auc = 0.686854
Epoch 241
Validation auc = 0.685446
Epoch 242
Validation auc = 0.684977
Epoch 243
Validation auc = 0.683568
Epoch 244
Loss = 2.1200e-02, PNorm = 23.9593, GNorm = 0.4036, lr_0 = 6.6625e-04
Validation auc = 0.676056
Epoch 245
Validation auc = 0.661502
Epoch 246
Validation auc = 0.645540
Epoch 247
Validation auc = 0.658216
Epoch 248
Validation auc = 0.665728
Epoch 249
Loss = 8.2098e-02, PNorm = 23.9741, GNorm = 1.5687, lr_0 = 6.6056e-04
Validation auc = 0.671362
Epoch 250
Validation auc = 0.670423
Epoch 251
Validation auc = 0.662911
Epoch 252
Validation auc = 0.668075
Epoch 253
Validation auc = 0.666667
Epoch 254
Loss = 6.8937e-02, PNorm = 23.9910, GNorm = 4.7682, lr_0 = 6.5491e-04
Validation auc = 0.668545
Epoch 255
Validation auc = 0.659624
Epoch 256
Validation auc = 0.653521
Epoch 257
Validation auc = 0.651174
Epoch 258
Validation auc = 0.656808
Epoch 259
Loss = 2.4845e-02, PNorm = 24.0092, GNorm = 3.4989, lr_0 = 6.4931e-04
Validation auc = 0.656808
Epoch 260
Validation auc = 0.656808
Epoch 261
Validation auc = 0.645540
Epoch 262
Validation auc = 0.641315
Epoch 263
Validation auc = 0.636150
Epoch 264
Loss = 3.1789e-02, PNorm = 24.0281, GNorm = 2.6450, lr_0 = 6.4376e-04
Validation auc = 0.633333
Epoch 265
Validation auc = 0.634742
Epoch 266
Validation auc = 0.635681
Epoch 267
Validation auc = 0.638967
Epoch 268
Validation auc = 0.639906
Epoch 269
Loss = 2.4637e-02, PNorm = 24.0438, GNorm = 0.5234, lr_0 = 6.3826e-04
Validation auc = 0.643662
Epoch 270
Validation auc = 0.645540
Epoch 271
Validation auc = 0.641315
Epoch 272
Validation auc = 0.640845
Epoch 273
Validation auc = 0.640376
Epoch 274
Loss = 1.0367e-02, PNorm = 24.0548, GNorm = 0.4263, lr_0 = 6.3280e-04
Validation auc = 0.638967
Epoch 275
Validation auc = 0.637559
Epoch 276
Validation auc = 0.635211
Epoch 277
Validation auc = 0.638967
Epoch 278
Validation auc = 0.643662
Epoch 279
Loss = 1.9262e-02, PNorm = 24.0628, GNorm = 0.8798, lr_0 = 6.2739e-04
Validation auc = 0.647418
Epoch 280
Validation auc = 0.640376
Epoch 281
Validation auc = 0.638498
Epoch 282
Validation auc = 0.634742
Epoch 283
Validation auc = 0.639437
Epoch 284
Loss = 1.4936e-02, PNorm = 24.0707, GNorm = 1.6465, lr_0 = 6.2203e-04
Validation auc = 0.645540
Epoch 285
Validation auc = 0.649765
Epoch 286
Validation auc = 0.649296
Epoch 287
Validation auc = 0.644601
Epoch 288
Validation auc = 0.643662
Epoch 289
Loss = 1.3984e-02, PNorm = 24.0781, GNorm = 0.9898, lr_0 = 6.1671e-04
Validation auc = 0.647418
Epoch 290
Validation auc = 0.646009
Epoch 291
Validation auc = 0.649296
Epoch 292
Validation auc = 0.651174
Epoch 293
Validation auc = 0.654930
Epoch 294
Loss = 1.5973e-02, PNorm = 24.0871, GNorm = 1.1765, lr_0 = 6.1144e-04
Validation auc = 0.649296
Epoch 295
Validation auc = 0.645540
Epoch 296
Validation auc = 0.644601
Epoch 297
Validation auc = 0.640376
Epoch 298
Validation auc = 0.645540
Epoch 299
Loss = 1.6116e-02, PNorm = 24.0963, GNorm = 0.1056, lr_0 = 6.0621e-04
Validation auc = 0.644131
Model 0 best validation auc = 0.715962 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.859121
Ensemble test auc = 0.859121
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.654460
Epoch 1
Validation auc = 0.679343
Epoch 2
Validation auc = 0.712676
Epoch 3
Validation auc = 0.684977
Epoch 4
Loss = 8.6701e-01, PNorm = 22.8080, GNorm = 16.5972, lr_0 = 6.5000e-04
Validation auc = 0.632394
Epoch 5
Validation auc = 0.594836
Epoch 6
Validation auc = 0.604225
Epoch 7
Validation auc = 0.624883
Epoch 8
Validation auc = 0.674178
Epoch 9
Loss = 7.7522e-01, PNorm = 22.8501, GNorm = 11.3488, lr_0 = 9.9743e-04
Validation auc = 0.666197
Epoch 10
Validation auc = 0.679343
Epoch 11
Validation auc = 0.623005
Epoch 12
Validation auc = 0.669014
Epoch 13
Validation auc = 0.735681
Epoch 14
Loss = 5.2958e-01, PNorm = 22.9079, GNorm = 5.1751, lr_0 = 9.8890e-04
Validation auc = 0.745305
Epoch 15
Validation auc = 0.722066
Epoch 16
Validation auc = 0.680751
Epoch 17
Validation auc = 0.651174
Epoch 18
Validation auc = 0.644601
Epoch 19
Loss = 4.6461e-01, PNorm = 22.9580, GNorm = 10.3232, lr_0 = 9.8045e-04
Validation auc = 0.690610
Epoch 20
Validation auc = 0.708451
Epoch 21
Validation auc = 0.706573
Epoch 22
Validation auc = 0.678404
Epoch 23
Validation auc = 0.633803
Epoch 24
Loss = 5.4524e-01, PNorm = 22.9995, GNorm = 17.2256, lr_0 = 9.7207e-04
Validation auc = 0.634272
Epoch 25
Validation auc = 0.613146
Epoch 26
Validation auc = 0.661033
Epoch 27
Validation auc = 0.696714
Epoch 28
Validation auc = 0.698122
Epoch 29
Loss = 4.8588e-01, PNorm = 23.0444, GNorm = 18.5156, lr_0 = 9.6376e-04
Validation auc = 0.711268
Epoch 30
Validation auc = 0.704225
Epoch 31
Validation auc = 0.672300
Epoch 32
Validation auc = 0.649765
Epoch 33
Validation auc = 0.691080
Epoch 34
Loss = 4.9146e-01, PNorm = 23.0926, GNorm = 16.5636, lr_0 = 9.5552e-04
Validation auc = 0.698122
Epoch 35
Validation auc = 0.684977
Epoch 36
Validation auc = 0.676056
Epoch 37
Validation auc = 0.661502
Epoch 38
Validation auc = 0.650704
Epoch 39
Loss = 4.6761e-01, PNorm = 23.1429, GNorm = 5.7698, lr_0 = 9.4735e-04
Validation auc = 0.598592
Epoch 40
Validation auc = 0.635681
Epoch 41
Validation auc = 0.665258
Epoch 42
Validation auc = 0.684977
Epoch 43
Validation auc = 0.687793
Epoch 44
Loss = 4.0185e-01, PNorm = 23.1871, GNorm = 4.7690, lr_0 = 9.3925e-04
Validation auc = 0.695775
Epoch 45
Validation auc = 0.667606
Epoch 46
Validation auc = 0.658685
Epoch 47
Validation auc = 0.673239
Epoch 48
Validation auc = 0.678873
Epoch 49
Loss = 6.8655e-02, PNorm = 23.2205, GNorm = 2.4273, lr_0 = 9.3122e-04
Validation auc = 0.687324
Epoch 50
Validation auc = 0.685915
Epoch 51
Validation auc = 0.680751
Epoch 52
Validation auc = 0.678873
Epoch 53
Validation auc = 0.676526
Epoch 54
Loss = 2.3205e-01, PNorm = 23.2456, GNorm = 5.2861, lr_0 = 9.2326e-04
Validation auc = 0.668075
Epoch 55
Validation auc = 0.676056
Epoch 56
Validation auc = 0.689202
Epoch 57
Validation auc = 0.698122
Epoch 58
Validation auc = 0.700469
Epoch 59
Loss = 5.6503e-02, PNorm = 23.2670, GNorm = 2.1778, lr_0 = 9.1537e-04
Validation auc = 0.700939
Epoch 60
Validation auc = 0.697653
Epoch 61
Validation auc = 0.686385
Epoch 62
Validation auc = 0.671831
Epoch 63
Validation auc = 0.676526
Epoch 64
Loss = 1.4944e-01, PNorm = 23.2877, GNorm = 4.4909, lr_0 = 9.0754e-04
Validation auc = 0.694366
Epoch 65
Validation auc = 0.699061
Epoch 66
Validation auc = 0.698592
Epoch 67
Validation auc = 0.706103
Epoch 68
Validation auc = 0.694366
Epoch 69
Loss = 1.7887e-01, PNorm = 23.3069, GNorm = 5.9430, lr_0 = 8.9978e-04
Validation auc = 0.683568
Epoch 70
Validation auc = 0.699061
Epoch 71
Validation auc = 0.715493
Epoch 72
Validation auc = 0.696714
Epoch 73
Validation auc = 0.680751
Epoch 74
Loss = 1.0304e-01, PNorm = 23.3277, GNorm = 2.9644, lr_0 = 8.9209e-04
Validation auc = 0.681221
Epoch 75
Validation auc = 0.678404
Epoch 76
Validation auc = 0.656338
Epoch 77
Validation auc = 0.656338
Epoch 78
Validation auc = 0.671831
Epoch 79
Loss = 8.6948e-02, PNorm = 23.3521, GNorm = 3.1950, lr_0 = 8.8447e-04
Validation auc = 0.677465
Epoch 80
Validation auc = 0.681690
Epoch 81
Validation auc = 0.695775
Epoch 82
Validation auc = 0.693897
Epoch 83
Validation auc = 0.682160
Epoch 84
Loss = 1.2573e-01, PNorm = 23.3727, GNorm = 6.6906, lr_0 = 8.7691e-04
Validation auc = 0.686854
Epoch 85
Validation auc = 0.699061
Epoch 86
Validation auc = 0.684038
Epoch 87
Validation auc = 0.666197
Epoch 88
Validation auc = 0.654460
Epoch 89
Loss = 1.7638e-01, PNorm = 23.3942, GNorm = 4.6663, lr_0 = 8.6941e-04
Validation auc = 0.678873
Epoch 90
Validation auc = 0.688263
Epoch 91
Validation auc = 0.698122
Epoch 92
Validation auc = 0.700939
Epoch 93
Validation auc = 0.688732
Epoch 94
Loss = 8.7805e-02, PNorm = 23.4128, GNorm = 3.7493, lr_0 = 8.6198e-04
Validation auc = 0.684507
Epoch 95
Validation auc = 0.673239
Epoch 96
Validation auc = 0.667606
Epoch 97
Validation auc = 0.670423
Epoch 98
Validation auc = 0.688732
Epoch 99
Loss = 8.8007e-02, PNorm = 23.4309, GNorm = 1.2740, lr_0 = 8.5461e-04
Validation auc = 0.702817
Epoch 100
Validation auc = 0.705164
Epoch 101
Validation auc = 0.709859
Epoch 102
Validation auc = 0.691549
Epoch 103
Validation auc = 0.662441
Epoch 104
Loss = 8.2839e-02, PNorm = 23.4495, GNorm = 3.2382, lr_0 = 8.4730e-04
Validation auc = 0.652582
Epoch 105
Validation auc = 0.658216
Epoch 106
Validation auc = 0.683099
Epoch 107
Validation auc = 0.690141
Epoch 108
Validation auc = 0.685915
Epoch 109
Loss = 3.8578e-02, PNorm = 23.4698, GNorm = 1.8110, lr_0 = 8.4006e-04
Validation auc = 0.687324
Epoch 110
Validation auc = 0.685915
Epoch 111
Validation auc = 0.674648
Epoch 112
Validation auc = 0.664319
Epoch 113
Validation auc = 0.645540
Epoch 114
Loss = 1.0471e-01, PNorm = 23.4880, GNorm = 3.1867, lr_0 = 8.3288e-04
Validation auc = 0.646009
Epoch 115
Validation auc = 0.646009
Epoch 116
Validation auc = 0.653521
Epoch 117
Validation auc = 0.675117
Epoch 118
Validation auc = 0.674648
Epoch 119
Loss = 7.2264e-02, PNorm = 23.5054, GNorm = 4.1149, lr_0 = 8.2576e-04
Validation auc = 0.666197
Epoch 120
Validation auc = 0.662441
Epoch 121
Validation auc = 0.647887
Epoch 122
Validation auc = 0.641315
Epoch 123
Validation auc = 0.653991
Epoch 124
Loss = 3.4741e-02, PNorm = 23.5241, GNorm = 0.6998, lr_0 = 8.1870e-04
Validation auc = 0.685446
Epoch 125
Validation auc = 0.684038
Epoch 126
Validation auc = 0.677934
Epoch 127
Validation auc = 0.661033
Epoch 128
Validation auc = 0.646948
Epoch 129
Loss = 1.2259e-01, PNorm = 23.5479, GNorm = 8.0601, lr_0 = 8.1170e-04
Validation auc = 0.641315
Epoch 130
Validation auc = 0.640845
Epoch 131
Validation auc = 0.655869
Epoch 132
Validation auc = 0.669014
Epoch 133
Validation auc = 0.682629
Epoch 134
Loss = 1.7748e-01, PNorm = 23.5817, GNorm = 7.9291, lr_0 = 8.0476e-04
Validation auc = 0.677465
Epoch 135
Validation auc = 0.673239
Epoch 136
Validation auc = 0.653521
Epoch 137
Validation auc = 0.625822
Epoch 138
Validation auc = 0.612676
Epoch 139
Loss = 9.9356e-02, PNorm = 23.6172, GNorm = 2.3158, lr_0 = 7.9788e-04
Validation auc = 0.641784
Epoch 140
Validation auc = 0.661972
Epoch 141
Validation auc = 0.673239
Epoch 142
Validation auc = 0.678873
Epoch 143
Validation auc = 0.670892
Epoch 144
Loss = 1.1126e-01, PNorm = 23.6505, GNorm = 2.4498, lr_0 = 7.9106e-04
Validation auc = 0.667606
Epoch 145
Validation auc = 0.662911
Epoch 146
Validation auc = 0.657746
Epoch 147
Validation auc = 0.646948
Epoch 148
Validation auc = 0.646479
Epoch 149
Loss = 7.8371e-02, PNorm = 23.6764, GNorm = 3.1979, lr_0 = 7.8430e-04
Validation auc = 0.639437
Epoch 150
Validation auc = 0.646948
Epoch 151
Validation auc = 0.661502
Epoch 152
Validation auc = 0.680751
Epoch 153
Validation auc = 0.679343
Epoch 154
Loss = 2.1044e-02, PNorm = 23.6975, GNorm = 0.2639, lr_0 = 7.7759e-04
Validation auc = 0.680282
Epoch 155
Validation auc = 0.678873
Epoch 156
Validation auc = 0.679812
Epoch 157
Validation auc = 0.682629
Epoch 158
Validation auc = 0.676056
Epoch 159
Loss = 1.2824e-01, PNorm = 23.7169, GNorm = 5.3879, lr_0 = 7.7095e-04
Validation auc = 0.674648
Epoch 160
Validation auc = 0.683099
Epoch 161
Validation auc = 0.683099
Epoch 162
Validation auc = 0.684038
Epoch 163
Validation auc = 0.688732
Epoch 164
Loss = 8.5034e-02, PNorm = 23.7351, GNorm = 2.8769, lr_0 = 7.6436e-04
Validation auc = 0.680751
Epoch 165
Validation auc = 0.663850
Epoch 166
Validation auc = 0.658685
Epoch 167
Validation auc = 0.656338
Epoch 168
Validation auc = 0.644601
Epoch 169
Loss = 5.0062e-02, PNorm = 23.7541, GNorm = 1.3090, lr_0 = 7.5782e-04
Validation auc = 0.646948
Epoch 170
Validation auc = 0.653991
Epoch 171
Validation auc = 0.665728
Epoch 172
Validation auc = 0.668075
Epoch 173
Validation auc = 0.661033
Epoch 174
Loss = 7.6691e-02, PNorm = 23.7739, GNorm = 1.2410, lr_0 = 7.5134e-04
Validation auc = 0.651174
Epoch 175
Validation auc = 0.650235
Epoch 176
Validation auc = 0.671362
Epoch 177
Validation auc = 0.690141
Epoch 178
Validation auc = 0.695775
Epoch 179
Loss = 1.2864e-01, PNorm = 23.7929, GNorm = 1.6460, lr_0 = 7.4492e-04
Validation auc = 0.699061
Epoch 180
Validation auc = 0.666667
Epoch 181
Validation auc = 0.654460
Epoch 182
Validation auc = 0.655399
Epoch 183
Validation auc = 0.664319
Epoch 184
Loss = 8.2640e-02, PNorm = 23.8182, GNorm = 0.2519, lr_0 = 7.3855e-04
Validation auc = 0.671362
Epoch 185
Validation auc = 0.671362
Epoch 186
Validation auc = 0.664319
Epoch 187
Validation auc = 0.656338
Epoch 188
Validation auc = 0.659624
Epoch 189
Loss = 3.0730e-02, PNorm = 23.8430, GNorm = 1.2261, lr_0 = 7.3224e-04
Validation auc = 0.665258
Epoch 190
Validation auc = 0.665728
Epoch 191
Validation auc = 0.661972
Epoch 192
Validation auc = 0.653521
Epoch 193
Validation auc = 0.646948
Epoch 194
Loss = 6.4303e-02, PNorm = 23.8675, GNorm = 2.4786, lr_0 = 7.2598e-04
Validation auc = 0.649765
Epoch 195
Validation auc = 0.648357
Epoch 196
Validation auc = 0.645540
Epoch 197
Validation auc = 0.644131
Epoch 198
Validation auc = 0.641315
Epoch 199
Loss = 9.2382e-02, PNorm = 23.8893, GNorm = 3.7805, lr_0 = 7.1977e-04
Validation auc = 0.649296
Epoch 200
Validation auc = 0.654460
Epoch 201
Validation auc = 0.661502
Epoch 202
Validation auc = 0.675587
Epoch 203
Validation auc = 0.676056
Epoch 204
Loss = 1.6100e-01, PNorm = 23.9129, GNorm = 7.1611, lr_0 = 7.1362e-04
Validation auc = 0.666667
Epoch 205
Validation auc = 0.638498
Epoch 206
Validation auc = 0.612676
Epoch 207
Validation auc = 0.619718
Epoch 208
Validation auc = 0.643662
Epoch 209
Loss = 7.3744e-02, PNorm = 23.9385, GNorm = 3.6924, lr_0 = 7.0752e-04
Validation auc = 0.652582
Epoch 210
Validation auc = 0.661502
Epoch 211
Validation auc = 0.649765
Epoch 212
Validation auc = 0.640845
Epoch 213
Validation auc = 0.641784
Epoch 214
Loss = 7.9339e-02, PNorm = 23.9667, GNorm = 4.3133, lr_0 = 7.0147e-04
Validation auc = 0.646948
Epoch 215
Validation auc = 0.650704
Epoch 216
Validation auc = 0.644601
Epoch 217
Validation auc = 0.646009
Epoch 218
Validation auc = 0.643192
Epoch 219
Loss = 3.3011e-02, PNorm = 23.9930, GNorm = 2.5627, lr_0 = 6.9548e-04
Validation auc = 0.648826
Epoch 220
Validation auc = 0.642254
Epoch 221
Validation auc = 0.639437
Epoch 222
Validation auc = 0.650235
Epoch 223
Validation auc = 0.654460
Epoch 224
Loss = 3.6097e-02, PNorm = 24.0149, GNorm = 1.3100, lr_0 = 6.8953e-04
Validation auc = 0.654930
Epoch 225
Validation auc = 0.659155
Epoch 226
Validation auc = 0.659624
Epoch 227
Validation auc = 0.655869
Epoch 228
Validation auc = 0.651643
Epoch 229
Loss = 2.3148e-02, PNorm = 24.0323, GNorm = 2.7026, lr_0 = 6.8364e-04
Validation auc = 0.643192
Epoch 230
Validation auc = 0.636150
Epoch 231
Validation auc = 0.630516
Epoch 232
Validation auc = 0.628638
Epoch 233
Validation auc = 0.640845
Epoch 234
Loss = 4.2993e-02, PNorm = 24.0467, GNorm = 1.7785, lr_0 = 6.7779e-04
Validation auc = 0.649296
Epoch 235
Validation auc = 0.664789
Epoch 236
Validation auc = 0.665258
Epoch 237
Validation auc = 0.669484
Epoch 238
Validation auc = 0.664789
Epoch 239
Loss = 2.2544e-02, PNorm = 24.0611, GNorm = 0.4947, lr_0 = 6.7200e-04
Validation auc = 0.656338
Epoch 240
Validation auc = 0.637559
Epoch 241
Validation auc = 0.635211
Epoch 242
Validation auc = 0.653991
Epoch 243
Validation auc = 0.668075
Epoch 244
Loss = 8.6370e-02, PNorm = 24.0740, GNorm = 3.9920, lr_0 = 6.6625e-04
Validation auc = 0.660563
Epoch 245
Validation auc = 0.649296
Epoch 246
Validation auc = 0.649765
Epoch 247
Validation auc = 0.659155
Epoch 248
Validation auc = 0.651643
Epoch 249
Loss = 4.1975e-02, PNorm = 24.0882, GNorm = 3.2366, lr_0 = 6.6056e-04
Validation auc = 0.653991
Epoch 250
Validation auc = 0.653521
Epoch 251
Validation auc = 0.654930
Epoch 252
Validation auc = 0.654460
Epoch 253
Validation auc = 0.661502
Epoch 254
Loss = 1.9794e-02, PNorm = 24.1026, GNorm = 1.9576, lr_0 = 6.5491e-04
Validation auc = 0.656338
Epoch 255
Validation auc = 0.660563
Epoch 256
Validation auc = 0.654460
Epoch 257
Validation auc = 0.645070
Epoch 258
Validation auc = 0.639437
Epoch 259
Loss = 5.6212e-02, PNorm = 24.1148, GNorm = 1.7030, lr_0 = 6.4931e-04
Validation auc = 0.638498
Epoch 260
Validation auc = 0.642254
Epoch 261
Validation auc = 0.646009
Epoch 262
Validation auc = 0.646948
Epoch 263
Validation auc = 0.646479
Epoch 264
Loss = 4.3891e-02, PNorm = 24.1278, GNorm = 1.4013, lr_0 = 6.4376e-04
Validation auc = 0.638967
Epoch 265
Validation auc = 0.643192
Epoch 266
Validation auc = 0.653991
Epoch 267
Validation auc = 0.664319
Epoch 268
Validation auc = 0.673239
Epoch 269
Loss = 3.6663e-02, PNorm = 24.1415, GNorm = 2.4654, lr_0 = 6.3826e-04
Validation auc = 0.675117
Epoch 270
Validation auc = 0.669014
Epoch 271
Validation auc = 0.664789
Epoch 272
Validation auc = 0.656338
Epoch 273
Validation auc = 0.653521
Epoch 274
Loss = 2.1483e-02, PNorm = 24.1557, GNorm = 1.8776, lr_0 = 6.3280e-04
Validation auc = 0.648826
Epoch 275
Validation auc = 0.647887
Epoch 276
Validation auc = 0.637559
Epoch 277
Validation auc = 0.634742
Epoch 278
Validation auc = 0.651643
Epoch 279
Loss = 1.1214e-01, PNorm = 24.1723, GNorm = 8.6772, lr_0 = 6.2739e-04
Validation auc = 0.667136
Epoch 280
Validation auc = 0.680282
Epoch 281
Validation auc = 0.677934
Epoch 282
Validation auc = 0.669014
Epoch 283
Validation auc = 0.660094
Epoch 284
Loss = 4.8793e-02, PNorm = 24.1898, GNorm = 2.6899, lr_0 = 6.2203e-04
Validation auc = 0.650235
Epoch 285
Validation auc = 0.638967
Epoch 286
Validation auc = 0.642254
Epoch 287
Validation auc = 0.643662
Epoch 288
Validation auc = 0.650235
Epoch 289
Loss = 3.9469e-02, PNorm = 24.2084, GNorm = 1.7919, lr_0 = 6.1671e-04
Validation auc = 0.654930
Epoch 290
Validation auc = 0.649765
Epoch 291
Validation auc = 0.640376
Epoch 292
Validation auc = 0.635681
Epoch 293
Validation auc = 0.632394
Epoch 294
Loss = 2.9818e-02, PNorm = 24.2229, GNorm = 1.3415, lr_0 = 6.1144e-04
Validation auc = 0.641784
Epoch 295
Validation auc = 0.643662
Epoch 296
Validation auc = 0.646479
Epoch 297
Validation auc = 0.647887
Epoch 298
Validation auc = 0.642723
Epoch 299
Loss = 5.3339e-03, PNorm = 24.2343, GNorm = 0.1197, lr_0 = 6.0621e-04
Validation auc = 0.644131
Model 0 best validation auc = 0.745305 on epoch 14
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.868754
Ensemble test auc = 0.868754
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.670423
Epoch 1
Validation auc = 0.693897
Epoch 2
Validation auc = 0.727700
Epoch 3
Validation auc = 0.717371
Epoch 4
Loss = 1.0550e+00, PNorm = 22.8064, GNorm = 13.5880, lr_0 = 6.5000e-04
Validation auc = 0.708451
Epoch 5
Validation auc = 0.623005
Epoch 6
Validation auc = 0.603756
Epoch 7
Validation auc = 0.656338
Epoch 8
Validation auc = 0.706103
Epoch 9
Loss = 4.4055e-01, PNorm = 22.8492, GNorm = 13.2690, lr_0 = 9.9743e-04
Validation auc = 0.699061
Epoch 10
Validation auc = 0.670423
Epoch 11
Validation auc = 0.678404
Epoch 12
Validation auc = 0.682160
Epoch 13
Validation auc = 0.669014
Epoch 14
Loss = 4.4608e-01, PNorm = 22.9040, GNorm = 5.1942, lr_0 = 9.8890e-04
Validation auc = 0.661972
Epoch 15
Validation auc = 0.657277
Epoch 16
Validation auc = 0.659624
Epoch 17
Validation auc = 0.661972
Epoch 18
Validation auc = 0.667136
Epoch 19
Loss = 2.5991e-01, PNorm = 22.9512, GNorm = 7.9348, lr_0 = 9.8045e-04
Validation auc = 0.653991
Epoch 20
Validation auc = 0.659624
Epoch 21
Validation auc = 0.683099
Epoch 22
Validation auc = 0.684507
Epoch 23
Validation auc = 0.679343
Epoch 24
Loss = 1.3724e-01, PNorm = 22.9892, GNorm = 1.8724, lr_0 = 9.7207e-04
Validation auc = 0.665258
Epoch 25
Validation auc = 0.667606
Epoch 26
Validation auc = 0.666197
Epoch 27
Validation auc = 0.669014
Epoch 28
Validation auc = 0.677465
Epoch 29
Loss = 2.4872e-01, PNorm = 23.0207, GNorm = 5.0041, lr_0 = 9.6376e-04
Validation auc = 0.691080
Epoch 30
Validation auc = 0.679343
Epoch 31
Validation auc = 0.670892
Epoch 32
Validation auc = 0.678873
Epoch 33
Validation auc = 0.683568
Epoch 34
Loss = 2.1626e-01, PNorm = 23.0511, GNorm = 6.6970, lr_0 = 9.5552e-04
Validation auc = 0.690610
Epoch 35
Validation auc = 0.689202
Epoch 36
Validation auc = 0.692019
Epoch 37
Validation auc = 0.672770
Epoch 38
Validation auc = 0.671362
Epoch 39
Loss = 2.8238e-01, PNorm = 23.0829, GNorm = 6.5803, lr_0 = 9.4735e-04
Validation auc = 0.672770
Epoch 40
Validation auc = 0.683568
Epoch 41
Validation auc = 0.700469
Epoch 42
Validation auc = 0.683568
Epoch 43
Validation auc = 0.699061
Epoch 44
Loss = 1.0524e-01, PNorm = 23.1148, GNorm = 5.7429, lr_0 = 9.3925e-04
Validation auc = 0.693897
Epoch 45
Validation auc = 0.691080
Epoch 46
Validation auc = 0.687324
Epoch 47
Validation auc = 0.681221
Epoch 48
Validation auc = 0.685446
Epoch 49
Loss = 1.7017e-01, PNorm = 23.1462, GNorm = 3.5684, lr_0 = 9.3122e-04
Validation auc = 0.691549
Epoch 50
Validation auc = 0.693427
Epoch 51
Validation auc = 0.666667
Epoch 52
Validation auc = 0.649765
Epoch 53
Validation auc = 0.684507
Epoch 54
Loss = 1.1962e-01, PNorm = 23.1788, GNorm = 4.1696, lr_0 = 9.2326e-04
Validation auc = 0.704695
Epoch 55
Validation auc = 0.695305
Epoch 56
Validation auc = 0.668075
Epoch 57
Validation auc = 0.650235
Epoch 58
Validation auc = 0.684977
Epoch 59
Loss = 1.4197e-01, PNorm = 23.2150, GNorm = 5.3414, lr_0 = 9.1537e-04
Validation auc = 0.706103
Epoch 60
Validation auc = 0.727230
Epoch 61
Validation auc = 0.732864
Epoch 62
Validation auc = 0.710798
Epoch 63
Validation auc = 0.700469
Epoch 64
Loss = 2.2428e-01, PNorm = 23.2484, GNorm = 4.5624, lr_0 = 9.0754e-04
Validation auc = 0.719718
Epoch 65
Validation auc = 0.710798
Epoch 66
Validation auc = 0.707512
Epoch 67
Validation auc = 0.695775
Epoch 68
Validation auc = 0.678404
Epoch 69
Loss = 6.9983e-02, PNorm = 23.2746, GNorm = 1.8102, lr_0 = 8.9978e-04
Validation auc = 0.676995
Epoch 70
Validation auc = 0.682160
Epoch 71
Validation auc = 0.665728
Epoch 72
Validation auc = 0.657746
Epoch 73
Validation auc = 0.702817
Epoch 74
Loss = 2.7632e-01, PNorm = 23.3027, GNorm = 16.7054, lr_0 = 8.9209e-04
Validation auc = 0.708920
Epoch 75
Validation auc = 0.723944
Epoch 76
Validation auc = 0.709390
Epoch 77
Validation auc = 0.695305
Epoch 78
Validation auc = 0.698592
Epoch 79
Loss = 8.7431e-02, PNorm = 23.3390, GNorm = 2.9882, lr_0 = 8.8447e-04
Validation auc = 0.708920
Epoch 80
Validation auc = 0.715493
Epoch 81
Validation auc = 0.693427
Epoch 82
Validation auc = 0.679812
Epoch 83
Validation auc = 0.688732
Epoch 84
Loss = 1.2892e-01, PNorm = 23.3703, GNorm = 3.1136, lr_0 = 8.7691e-04
Validation auc = 0.715023
Epoch 85
Validation auc = 0.721127
Epoch 86
Validation auc = 0.723944
Epoch 87
Validation auc = 0.687324
Epoch 88
Validation auc = 0.625822
Epoch 89
Loss = 2.2767e-01, PNorm = 23.4028, GNorm = 11.2903, lr_0 = 8.6941e-04
Validation auc = 0.619249
Epoch 90
Validation auc = 0.660094
Epoch 91
Validation auc = 0.702817
Epoch 92
Validation auc = 0.712207
Epoch 93
Validation auc = 0.709859
Epoch 94
Loss = 1.1278e-01, PNorm = 23.4481, GNorm = 3.6118, lr_0 = 8.6198e-04
Validation auc = 0.701408
Epoch 95
Validation auc = 0.680751
Epoch 96
Validation auc = 0.649296
Epoch 97
Validation auc = 0.649296
Epoch 98
Validation auc = 0.630047
Epoch 99
Loss = 1.1347e-01, PNorm = 23.4844, GNorm = 9.3333, lr_0 = 8.5461e-04
Validation auc = 0.623474
Epoch 100
Validation auc = 0.662911
Epoch 101
Validation auc = 0.671362
Epoch 102
Validation auc = 0.679812
Epoch 103
Validation auc = 0.661033
Epoch 104
Loss = 6.1610e-02, PNorm = 23.5150, GNorm = 4.9344, lr_0 = 8.4730e-04
Validation auc = 0.642723
Epoch 105
Validation auc = 0.652113
Epoch 106
Validation auc = 0.656808
Epoch 107
Validation auc = 0.658685
Epoch 108
Validation auc = 0.656808
Epoch 109
Loss = 1.7597e-01, PNorm = 23.5427, GNorm = 6.6030, lr_0 = 8.4006e-04
Validation auc = 0.657746
Epoch 110
Validation auc = 0.646948
Epoch 111
Validation auc = 0.651643
Epoch 112
Validation auc = 0.666197
Epoch 113
Validation auc = 0.676056
Epoch 114
Loss = 8.1384e-02, PNorm = 23.5706, GNorm = 1.1911, lr_0 = 8.3288e-04
Validation auc = 0.656808
Epoch 115
Validation auc = 0.639437
Epoch 116
Validation auc = 0.629108
Epoch 117
Validation auc = 0.617371
Epoch 118
Validation auc = 0.643192
Epoch 119
Loss = 1.0700e-01, PNorm = 23.6018, GNorm = 0.8269, lr_0 = 8.2576e-04
Validation auc = 0.669484
Epoch 120
Validation auc = 0.680282
Epoch 121
Validation auc = 0.689671
Epoch 122
Validation auc = 0.676526
Epoch 123
Validation auc = 0.639906
Epoch 124
Loss = 2.6726e-01, PNorm = 23.6348, GNorm = 7.6706, lr_0 = 8.1870e-04
Validation auc = 0.634272
Epoch 125
Validation auc = 0.684977
Epoch 126
Validation auc = 0.695305
Epoch 127
Validation auc = 0.692488
Epoch 128
Validation auc = 0.672770
Epoch 129
Loss = 2.6379e-01, PNorm = 23.6711, GNorm = 12.3011, lr_0 = 8.1170e-04
Validation auc = 0.662441
Epoch 130
Validation auc = 0.646009
Epoch 131
Validation auc = 0.630047
Epoch 132
Validation auc = 0.617371
Epoch 133
Validation auc = 0.644131
Epoch 134
Loss = 4.6488e-02, PNorm = 23.7070, GNorm = 2.4564, lr_0 = 8.0476e-04
Validation auc = 0.661972
Epoch 135
Validation auc = 0.674178
Epoch 136
Validation auc = 0.677934
Epoch 137
Validation auc = 0.674648
Epoch 138
Validation auc = 0.671362
Epoch 139
Loss = 1.3649e-01, PNorm = 23.7414, GNorm = 1.2103, lr_0 = 7.9788e-04
Validation auc = 0.659155
Epoch 140
Validation auc = 0.657277
Epoch 141
Validation auc = 0.653521
Epoch 142
Validation auc = 0.655869
Epoch 143
Validation auc = 0.657277
Epoch 144
Loss = 7.1563e-02, PNorm = 23.7662, GNorm = 2.1978, lr_0 = 7.9106e-04
Validation auc = 0.661033
Epoch 145
Validation auc = 0.676056
Epoch 146
Validation auc = 0.682629
Epoch 147
Validation auc = 0.690141
Epoch 148
Validation auc = 0.691549
Epoch 149
Loss = 9.0752e-02, PNorm = 23.7849, GNorm = 3.4024, lr_0 = 7.8430e-04
Validation auc = 0.686385
Epoch 150
Validation auc = 0.659155
Epoch 151
Validation auc = 0.648357
Epoch 152
Validation auc = 0.648826
Epoch 153
Validation auc = 0.649296
Epoch 154
Loss = 9.6097e-02, PNorm = 23.8024, GNorm = 5.0580, lr_0 = 7.7759e-04
Validation auc = 0.665258
Epoch 155
Validation auc = 0.670892
Epoch 156
Validation auc = 0.675117
Epoch 157
Validation auc = 0.669014
Epoch 158
Validation auc = 0.665728
Epoch 159
Loss = 5.2362e-02, PNorm = 23.8211, GNorm = 4.6838, lr_0 = 7.7095e-04
Validation auc = 0.665728
Epoch 160
Validation auc = 0.658216
Epoch 161
Validation auc = 0.650704
Epoch 162
Validation auc = 0.639437
Epoch 163
Validation auc = 0.658216
Epoch 164
Loss = 2.4461e-02, PNorm = 23.8376, GNorm = 1.1890, lr_0 = 7.6436e-04
Validation auc = 0.658216
Epoch 165
Validation auc = 0.656338
Epoch 166
Validation auc = 0.653521
Epoch 167
Validation auc = 0.643192
Epoch 168
Validation auc = 0.636620
Epoch 169
Loss = 2.4902e-02, PNorm = 23.8556, GNorm = 2.5713, lr_0 = 7.5782e-04
Validation auc = 0.633333
Epoch 170
Validation auc = 0.630986
Epoch 171
Validation auc = 0.635211
Epoch 172
Validation auc = 0.634742
Epoch 173
Validation auc = 0.637089
Epoch 174
Loss = 6.8731e-02, PNorm = 23.8736, GNorm = 1.3959, lr_0 = 7.5134e-04
Validation auc = 0.649296
Epoch 175
Validation auc = 0.653521
Epoch 176
Validation auc = 0.660094
Epoch 177
Validation auc = 0.660563
Epoch 178
Validation auc = 0.659624
Epoch 179
Loss = 6.4149e-02, PNorm = 23.8890, GNorm = 3.6896, lr_0 = 7.4492e-04
Validation auc = 0.655869
Epoch 180
Validation auc = 0.648357
Epoch 181
Validation auc = 0.651643
Epoch 182
Validation auc = 0.657746
Epoch 183
Validation auc = 0.655869
Epoch 184
Loss = 3.3247e-02, PNorm = 23.9021, GNorm = 0.7655, lr_0 = 7.3855e-04
Validation auc = 0.653052
Epoch 185
Validation auc = 0.652113
Epoch 186
Validation auc = 0.647418
Epoch 187
Validation auc = 0.640845
Epoch 188
Validation auc = 0.626761
Epoch 189
Loss = 8.2141e-02, PNorm = 23.9130, GNorm = 5.6081, lr_0 = 7.3224e-04
Validation auc = 0.639437
Epoch 190
Validation auc = 0.652582
Epoch 191
Validation auc = 0.666197
Epoch 192
Validation auc = 0.669953
Epoch 193
Validation auc = 0.669014
Epoch 194
Loss = 1.2116e-01, PNorm = 23.9259, GNorm = 3.3588, lr_0 = 7.2598e-04
Validation auc = 0.654930
Epoch 195
Validation auc = 0.641784
Epoch 196
Validation auc = 0.631455
Epoch 197
Validation auc = 0.626761
Epoch 198
Validation auc = 0.633803
Epoch 199
Loss = 3.5814e-02, PNorm = 23.9394, GNorm = 0.8075, lr_0 = 7.1977e-04
Validation auc = 0.642254
Epoch 200
Validation auc = 0.647418
Epoch 201
Validation auc = 0.651174
Epoch 202
Validation auc = 0.655869
Epoch 203
Validation auc = 0.657277
Epoch 204
Loss = 4.8965e-02, PNorm = 23.9513, GNorm = 1.2648, lr_0 = 7.1362e-04
Validation auc = 0.653991
Epoch 205
Validation auc = 0.656338
Epoch 206
Validation auc = 0.634742
Epoch 207
Validation auc = 0.629577
Epoch 208
Validation auc = 0.635681
Epoch 209
Loss = 2.3170e-02, PNorm = 23.9622, GNorm = 3.0971, lr_0 = 7.0752e-04
Validation auc = 0.646009
Epoch 210
Validation auc = 0.667136
Epoch 211
Validation auc = 0.667606
Epoch 212
Validation auc = 0.671362
Epoch 213
Validation auc = 0.676526
Epoch 214
Loss = 2.4323e-01, PNorm = 23.9748, GNorm = 3.0183, lr_0 = 7.0147e-04
Validation auc = 0.656338
Epoch 215
Validation auc = 0.645540
Epoch 216
Validation auc = 0.630516
Epoch 217
Validation auc = 0.615962
Epoch 218
Validation auc = 0.602347
Epoch 219
Loss = 5.5983e-02, PNorm = 23.9935, GNorm = 4.2337, lr_0 = 6.9548e-04
Validation auc = 0.607042
Epoch 220
Validation auc = 0.622066
Epoch 221
Validation auc = 0.651174
Epoch 222
Validation auc = 0.662441
Epoch 223
Validation auc = 0.661033
Epoch 224
Loss = 4.2934e-02, PNorm = 24.0194, GNorm = 0.8717, lr_0 = 6.8953e-04
Validation auc = 0.656808
Epoch 225
Validation auc = 0.651174
Epoch 226
Validation auc = 0.644131
Epoch 227
Validation auc = 0.640845
Epoch 228
Validation auc = 0.627230
Epoch 229
Loss = 3.2642e-02, PNorm = 24.0390, GNorm = 2.7562, lr_0 = 6.8364e-04
Validation auc = 0.616901
Epoch 230
Validation auc = 0.628169
Epoch 231
Validation auc = 0.639906
Epoch 232
Validation auc = 0.645070
Epoch 233
Validation auc = 0.646479
Epoch 234
Loss = 1.7768e-02, PNorm = 24.0554, GNorm = 0.5483, lr_0 = 6.7779e-04
Validation auc = 0.645070
Epoch 235
Validation auc = 0.639437
Epoch 236
Validation auc = 0.649296
Epoch 237
Validation auc = 0.634742
Epoch 238
Validation auc = 0.626291
Epoch 239
Loss = 1.6754e-01, PNorm = 24.0719, GNorm = 7.3868, lr_0 = 6.7200e-04
Validation auc = 0.625352
Epoch 240
Validation auc = 0.619249
Epoch 241
Validation auc = 0.617840
Epoch 242
Validation auc = 0.625352
Epoch 243
Validation auc = 0.624413
Epoch 244
Loss = 5.6137e-02, PNorm = 24.0918, GNorm = 3.2171, lr_0 = 6.6625e-04
Validation auc = 0.617371
Epoch 245
Validation auc = 0.616432
Epoch 246
Validation auc = 0.617371
Epoch 247
Validation auc = 0.631455
Epoch 248
Validation auc = 0.638498
Epoch 249
Loss = 5.8775e-02, PNorm = 24.1089, GNorm = 4.9779, lr_0 = 6.6056e-04
Validation auc = 0.643192
Epoch 250
Validation auc = 0.637089
Epoch 251
Validation auc = 0.629108
Epoch 252
Validation auc = 0.622535
Epoch 253
Validation auc = 0.616432
Epoch 254
Loss = 3.6114e-02, PNorm = 24.1265, GNorm = 4.3326, lr_0 = 6.5491e-04
Validation auc = 0.620188
Epoch 255
Validation auc = 0.628169
Epoch 256
Validation auc = 0.635211
Epoch 257
Validation auc = 0.639437
Epoch 258
Validation auc = 0.647418
Epoch 259
Loss = 1.3006e-02, PNorm = 24.1433, GNorm = 1.8896, lr_0 = 6.4931e-04
Validation auc = 0.646009
Epoch 260
Validation auc = 0.645070
Epoch 261
Validation auc = 0.638498
Epoch 262
Validation auc = 0.636620
Epoch 263
Validation auc = 0.622066
Epoch 264
Loss = 4.1535e-02, PNorm = 24.1571, GNorm = 1.7558, lr_0 = 6.4376e-04
Validation auc = 0.626291
Epoch 265
Validation auc = 0.632864
Epoch 266
Validation auc = 0.638028
Epoch 267
Validation auc = 0.638967
Epoch 268
Validation auc = 0.638967
Epoch 269
Loss = 2.0101e-02, PNorm = 24.1679, GNorm = 0.1899, lr_0 = 6.3826e-04
Validation auc = 0.639906
Epoch 270
Validation auc = 0.638967
Epoch 271
Validation auc = 0.638498
Epoch 272
Validation auc = 0.639906
Epoch 273
Validation auc = 0.638967
Epoch 274
Loss = 6.6085e-02, PNorm = 24.1759, GNorm = 3.2590, lr_0 = 6.3280e-04
Validation auc = 0.635681
Epoch 275
Validation auc = 0.632864
Epoch 276
Validation auc = 0.630516
Epoch 277
Validation auc = 0.632394
Epoch 278
Validation auc = 0.633333
Epoch 279
Loss = 1.3762e-02, PNorm = 24.1834, GNorm = 0.3450, lr_0 = 6.2739e-04
Validation auc = 0.633333
Epoch 280
Validation auc = 0.637089
Epoch 281
Validation auc = 0.646479
Epoch 282
Validation auc = 0.643192
Epoch 283
Validation auc = 0.636620
Epoch 284
Loss = 1.5186e-02, PNorm = 24.1907, GNorm = 0.8636, lr_0 = 6.2203e-04
Validation auc = 0.629108
Epoch 285
Validation auc = 0.619718
Epoch 286
Validation auc = 0.627700
Epoch 287
Validation auc = 0.635211
Epoch 288
Validation auc = 0.640845
Epoch 289
Loss = 3.7269e-02, PNorm = 24.1991, GNorm = 2.5410, lr_0 = 6.1671e-04
Validation auc = 0.642254
Epoch 290
Validation auc = 0.641784
Epoch 291
Validation auc = 0.632394
Epoch 292
Validation auc = 0.630516
Epoch 293
Validation auc = 0.629577
Epoch 294
Loss = 6.2315e-02, PNorm = 24.2083, GNorm = 1.9847, lr_0 = 6.1144e-04
Validation auc = 0.627700
Epoch 295
Validation auc = 0.629108
Epoch 296
Validation auc = 0.630986
Epoch 297
Validation auc = 0.628169
Epoch 298
Validation auc = 0.623005
Epoch 299
Loss = 1.7414e-02, PNorm = 24.2189, GNorm = 0.8072, lr_0 = 6.0621e-04
Validation auc = 0.608920
Model 0 best validation auc = 0.732864 on epoch 61
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.764600
Ensemble test auc = 0.764600
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.674648
Epoch 1
Validation auc = 0.699531
Epoch 2
Validation auc = 0.732864
Epoch 3
Validation auc = 0.735211
Epoch 4
Loss = 1.5029e+00, PNorm = 22.8058, GNorm = 18.4598, lr_0 = 6.5000e-04
Validation auc = 0.673239
Epoch 5
Validation auc = 0.636150
Epoch 6
Validation auc = 0.634272
Epoch 7
Validation auc = 0.703286
Epoch 8
Validation auc = 0.706573
Epoch 9
Loss = 7.8797e-01, PNorm = 22.8430, GNorm = 18.6237, lr_0 = 9.9743e-04
Validation auc = 0.705634
Epoch 10
Validation auc = 0.641784
Epoch 11
Validation auc = 0.613615
Epoch 12
Validation auc = 0.653991
Epoch 13
Validation auc = 0.705164
Epoch 14
Loss = 5.9002e-01, PNorm = 22.8952, GNorm = 14.5097, lr_0 = 9.8890e-04
Validation auc = 0.707981
Epoch 15
Validation auc = 0.664319
Epoch 16
Validation auc = 0.575587
Epoch 17
Validation auc = 0.625822
Epoch 18
Validation auc = 0.671831
Epoch 19
Loss = 3.5703e-01, PNorm = 22.9424, GNorm = 6.2010, lr_0 = 9.8045e-04
Validation auc = 0.694366
Epoch 20
Validation auc = 0.699531
Epoch 21
Validation auc = 0.700704
Epoch 22
Validation auc = 0.711268
Epoch 23
Validation auc = 0.699531
Epoch 24
Loss = 3.0078e-01, PNorm = 22.9818, GNorm = 6.7109, lr_0 = 9.7207e-04
Validation auc = 0.715493
Epoch 25
Validation auc = 0.678404
Epoch 26
Validation auc = 0.655399
Epoch 27
Validation auc = 0.681690
Epoch 28
Validation auc = 0.664789
Epoch 29
Loss = 2.3783e-01, PNorm = 23.0193, GNorm = 9.7843, lr_0 = 9.6376e-04
Validation auc = 0.650235
Epoch 30
Validation auc = 0.651174
Epoch 31
Validation auc = 0.658685
Epoch 32
Validation auc = 0.663380
Epoch 33
Validation auc = 0.675587
Epoch 34
Loss = 2.2407e-01, PNorm = 23.0525, GNorm = 5.3491, lr_0 = 9.5552e-04
Validation auc = 0.692958
Epoch 35
Validation auc = 0.701878
Epoch 36
Validation auc = 0.668075
Epoch 37
Validation auc = 0.676995
Epoch 38
Validation auc = 0.690610
Epoch 39
Loss = 1.5175e-01, PNorm = 23.0814, GNorm = 5.3406, lr_0 = 9.4735e-04
Validation auc = 0.681690
Epoch 40
Validation auc = 0.672770
Epoch 41
Validation auc = 0.674178
Epoch 42
Validation auc = 0.667606
Epoch 43
Validation auc = 0.654930
Epoch 44
Loss = 1.3075e-01, PNorm = 23.1066, GNorm = 5.4729, lr_0 = 9.3925e-04
Validation auc = 0.670892
Epoch 45
Validation auc = 0.692958
Epoch 46
Validation auc = 0.700000
Epoch 47
Validation auc = 0.701408
Epoch 48
Validation auc = 0.699061
Epoch 49
Loss = 9.6904e-02, PNorm = 23.1299, GNorm = 4.3982, lr_0 = 9.3122e-04
Validation auc = 0.689202
Epoch 50
Validation auc = 0.689671
Epoch 51
Validation auc = 0.693427
Epoch 52
Validation auc = 0.709859
Epoch 53
Validation auc = 0.718310
Epoch 54
Loss = 8.9931e-02, PNorm = 23.1524, GNorm = 2.7465, lr_0 = 9.2326e-04
Validation auc = 0.701408
Epoch 55
Validation auc = 0.687793
Epoch 56
Validation auc = 0.670423
Epoch 57
Validation auc = 0.661502
Epoch 58
Validation auc = 0.661972
Epoch 59
Loss = 1.3870e-01, PNorm = 23.1743, GNorm = 3.7382, lr_0 = 9.1537e-04
Validation auc = 0.662911
Epoch 60
Validation auc = 0.665258
Epoch 61
Validation auc = 0.659624
Epoch 62
Validation auc = 0.671831
Epoch 63
Validation auc = 0.690141
Epoch 64
Loss = 5.9195e-02, PNorm = 23.1951, GNorm = 2.5456, lr_0 = 9.0754e-04
Validation auc = 0.712676
Epoch 65
Validation auc = 0.691080
Epoch 66
Validation auc = 0.680751
Epoch 67
Validation auc = 0.659624
Epoch 68
Validation auc = 0.638498
Epoch 69
Loss = 1.7043e-01, PNorm = 23.2209, GNorm = 5.6264, lr_0 = 8.9978e-04
Validation auc = 0.666197
Epoch 70
Validation auc = 0.682160
Epoch 71
Validation auc = 0.688263
Epoch 72
Validation auc = 0.687793
Epoch 73
Validation auc = 0.669953
Epoch 74
Loss = 1.0780e-01, PNorm = 23.2510, GNorm = 2.6383, lr_0 = 8.9209e-04
Validation auc = 0.642254
Epoch 75
Validation auc = 0.645540
Epoch 76
Validation auc = 0.683568
Epoch 77
Validation auc = 0.708920
Epoch 78
Validation auc = 0.699531
Epoch 79
Loss = 1.4671e-01, PNorm = 23.2795, GNorm = 8.7615, lr_0 = 8.8447e-04
Validation auc = 0.692019
Epoch 80
Validation auc = 0.662441
Epoch 81
Validation auc = 0.633333
Epoch 82
Validation auc = 0.626761
Epoch 83
Validation auc = 0.643192
Epoch 84
Loss = 3.4867e-01, PNorm = 23.3108, GNorm = 11.6093, lr_0 = 8.7691e-04
Validation auc = 0.672300
Epoch 85
Validation auc = 0.673709
Epoch 86
Validation auc = 0.677934
Epoch 87
Validation auc = 0.664319
Epoch 88
Validation auc = 0.654930
Epoch 89
Loss = 5.0561e-02, PNorm = 23.3445, GNorm = 1.5360, lr_0 = 8.6941e-04
Validation auc = 0.654460
Epoch 90
Validation auc = 0.640376
Epoch 91
Validation auc = 0.638028
Epoch 92
Validation auc = 0.638967
Epoch 93
Validation auc = 0.658216
Epoch 94
Loss = 1.1471e-01, PNorm = 23.3737, GNorm = 7.0345, lr_0 = 8.6198e-04
Validation auc = 0.676056
Epoch 95
Validation auc = 0.685446
Epoch 96
Validation auc = 0.670892
Epoch 97
Validation auc = 0.657746
Epoch 98
Validation auc = 0.630516
Epoch 99
Loss = 9.5322e-02, PNorm = 23.4013, GNorm = 4.5285, lr_0 = 8.5461e-04
Validation auc = 0.626291
Epoch 100
Validation auc = 0.646948
Epoch 101
Validation auc = 0.674648
Epoch 102
Validation auc = 0.670423
Epoch 103
Validation auc = 0.671831
Epoch 104
Loss = 5.3461e-02, PNorm = 23.4258, GNorm = 1.7443, lr_0 = 8.4730e-04
Validation auc = 0.671831
Epoch 105
Validation auc = 0.674648
Epoch 106
Validation auc = 0.668075
Epoch 107
Validation auc = 0.675587
Epoch 108
Validation auc = 0.671362
Epoch 109
Loss = 1.0974e-01, PNorm = 23.4536, GNorm = 8.8249, lr_0 = 8.4006e-04
Validation auc = 0.673709
Epoch 110
Validation auc = 0.672300
Epoch 111
Validation auc = 0.678404
Epoch 112
Validation auc = 0.696244
Epoch 113
Validation auc = 0.711268
Epoch 114
Loss = 2.0546e-01, PNorm = 23.4817, GNorm = 1.8667, lr_0 = 8.3288e-04
Validation auc = 0.713146
Epoch 115
Validation auc = 0.699531
Epoch 116
Validation auc = 0.693897
Epoch 117
Validation auc = 0.697653
Epoch 118
Validation auc = 0.700939
Epoch 119
Loss = 4.1469e-02, PNorm = 23.5047, GNorm = 1.5742, lr_0 = 8.2576e-04
Validation auc = 0.702817
Epoch 120
Validation auc = 0.693427
Epoch 121
Validation auc = 0.689202
Epoch 122
Validation auc = 0.673239
Epoch 123
Validation auc = 0.656808
Epoch 124
Loss = 6.5761e-02, PNorm = 23.5242, GNorm = 1.3502, lr_0 = 8.1870e-04
Validation auc = 0.638028
Epoch 125
Validation auc = 0.640845
Epoch 126
Validation auc = 0.651174
Epoch 127
Validation auc = 0.653991
Epoch 128
Validation auc = 0.668545
Epoch 129
Loss = 6.1528e-02, PNorm = 23.5423, GNorm = 5.5612, lr_0 = 8.1170e-04
Validation auc = 0.674178
Epoch 130
Validation auc = 0.674178
Epoch 131
Validation auc = 0.651643
Epoch 132
Validation auc = 0.647887
Epoch 133
Validation auc = 0.658685
Epoch 134
Loss = 3.5880e-02, PNorm = 23.5587, GNorm = 1.3898, lr_0 = 8.0476e-04
Validation auc = 0.683099
Epoch 135
Validation auc = 0.685915
Epoch 136
Validation auc = 0.676526
Epoch 137
Validation auc = 0.666197
Epoch 138
Validation auc = 0.663380
Epoch 139
Loss = 1.8956e-01, PNorm = 23.5764, GNorm = 4.9291, lr_0 = 7.9788e-04
Validation auc = 0.668075
Epoch 140
Validation auc = 0.666667
Epoch 141
Validation auc = 0.685915
Epoch 142
Validation auc = 0.689202
Epoch 143
Validation auc = 0.700469
Epoch 144
Loss = 6.6271e-02, PNorm = 23.6051, GNorm = 2.1353, lr_0 = 7.9106e-04
Validation auc = 0.702347
Epoch 145
Validation auc = 0.700469
Epoch 146
Validation auc = 0.698122
Epoch 147
Validation auc = 0.699061
Epoch 148
Validation auc = 0.690610
Epoch 149
Loss = 1.8296e-01, PNorm = 23.6300, GNorm = 2.2360, lr_0 = 7.8430e-04
Validation auc = 0.678873
Epoch 150
Validation auc = 0.677465
Epoch 151
Validation auc = 0.676526
Epoch 152
Validation auc = 0.675587
Epoch 153
Validation auc = 0.683099
Epoch 154
Loss = 8.5518e-02, PNorm = 23.6494, GNorm = 2.9744, lr_0 = 7.7759e-04
Validation auc = 0.674178
Epoch 155
Validation auc = 0.664319
Epoch 156
Validation auc = 0.646009
Epoch 157
Validation auc = 0.621596
Epoch 158
Validation auc = 0.631455
Epoch 159
Loss = 1.0666e-01, PNorm = 23.6673, GNorm = 4.9035, lr_0 = 7.7095e-04
Validation auc = 0.647418
Epoch 160
Validation auc = 0.643662
Epoch 161
Validation auc = 0.628638
Epoch 162
Validation auc = 0.612207
Epoch 163
Validation auc = 0.624413
Epoch 164
Loss = 1.5465e-01, PNorm = 23.6945, GNorm = 3.8032, lr_0 = 7.6436e-04
Validation auc = 0.621127
Epoch 165
Validation auc = 0.620657
Epoch 166
Validation auc = 0.609390
Epoch 167
Validation auc = 0.627230
Epoch 168
Validation auc = 0.632394
Epoch 169
Loss = 2.7670e-02, PNorm = 23.7299, GNorm = 1.1796, lr_0 = 7.5782e-04
Validation auc = 0.623944
Epoch 170
Validation auc = 0.622535
Epoch 171
Validation auc = 0.629577
Epoch 172
Validation auc = 0.653521
Epoch 173
Validation auc = 0.669953
Epoch 174
Loss = 2.0545e-02, PNorm = 23.7603, GNorm = 1.0447, lr_0 = 7.5134e-04
Validation auc = 0.675117
Epoch 175
Validation auc = 0.682629
Epoch 176
Validation auc = 0.673709
Epoch 177
Validation auc = 0.676526
Epoch 178
Validation auc = 0.665728
Epoch 179
Loss = 1.0544e-01, PNorm = 23.7871, GNorm = 3.4920, lr_0 = 7.4492e-04
Validation auc = 0.644131
Epoch 180
Validation auc = 0.658216
Epoch 181
Validation auc = 0.673709
Epoch 182
Validation auc = 0.669014
Epoch 183
Validation auc = 0.667136
Epoch 184
Loss = 6.8619e-02, PNorm = 23.8095, GNorm = 3.9996, lr_0 = 7.3855e-04
Validation auc = 0.669014
Epoch 185
Validation auc = 0.672300
Epoch 186
Validation auc = 0.664789
Epoch 187
Validation auc = 0.668075
Epoch 188
Validation auc = 0.661502
Epoch 189
Loss = 2.2116e-02, PNorm = 23.8278, GNorm = 0.9223, lr_0 = 7.3224e-04
Validation auc = 0.668545
Epoch 190
Validation auc = 0.646479
Epoch 191
Validation auc = 0.653521
Epoch 192
Validation auc = 0.671362
Epoch 193
Validation auc = 0.687324
Epoch 194
Loss = 3.4184e-02, PNorm = 23.8466, GNorm = 2.1793, lr_0 = 7.2598e-04
Validation auc = 0.691549
Epoch 195
Validation auc = 0.680751
Epoch 196
Validation auc = 0.670423
Epoch 197
Validation auc = 0.656338
Epoch 198
Validation auc = 0.642723
Epoch 199
Loss = 3.7563e-02, PNorm = 23.8625, GNorm = 2.0709, lr_0 = 7.1977e-04
Validation auc = 0.630516
Epoch 200
Validation auc = 0.629577
Epoch 201
Validation auc = 0.647418
Epoch 202
Validation auc = 0.664789
Epoch 203
Validation auc = 0.676526
Epoch 204
Loss = 5.9854e-02, PNorm = 23.8777, GNorm = 3.8055, lr_0 = 7.1362e-04
Validation auc = 0.681221
Epoch 205
Validation auc = 0.677465
Epoch 206
Validation auc = 0.668075
Epoch 207
Validation auc = 0.659155
Epoch 208
Validation auc = 0.654460
Epoch 209
Loss = 6.5873e-02, PNorm = 23.8928, GNorm = 1.5766, lr_0 = 7.0752e-04
Validation auc = 0.649765
Epoch 210
Validation auc = 0.645540
Epoch 211
Validation auc = 0.642254
Epoch 212
Validation auc = 0.644601
Epoch 213
Validation auc = 0.650235
Epoch 214
Loss = 2.8994e-02, PNorm = 23.9058, GNorm = 0.7262, lr_0 = 7.0147e-04
Validation auc = 0.641315
Epoch 215
Validation auc = 0.639906
Epoch 216
Validation auc = 0.642254
Epoch 217
Validation auc = 0.637559
Epoch 218
Validation auc = 0.639437
Epoch 219
Loss = 8.0662e-02, PNorm = 23.9174, GNorm = 0.9960, lr_0 = 6.9548e-04
Validation auc = 0.637559
Epoch 220
Validation auc = 0.646479
Epoch 221
Validation auc = 0.653052
Epoch 222
Validation auc = 0.672300
Epoch 223
Validation auc = 0.682160
Epoch 224
Loss = 3.9324e-02, PNorm = 23.9298, GNorm = 3.3508, lr_0 = 6.8953e-04
Validation auc = 0.683568
Epoch 225
Validation auc = 0.682629
Epoch 226
Validation auc = 0.678404
Epoch 227
Validation auc = 0.669014
Epoch 228
Validation auc = 0.665258
Epoch 229
Loss = 1.2669e-01, PNorm = 23.9423, GNorm = 4.9798, lr_0 = 6.8364e-04
Validation auc = 0.660094
Epoch 230
Validation auc = 0.659155
Epoch 231
Validation auc = 0.668545
Epoch 232
Validation auc = 0.669953
Epoch 233
Validation auc = 0.675117
Epoch 234
Loss = 4.8961e-02, PNorm = 23.9564, GNorm = 3.7571, lr_0 = 6.7779e-04
Validation auc = 0.676995
Epoch 235
Validation auc = 0.665258
Epoch 236
Validation auc = 0.659624
Epoch 237
Validation auc = 0.659155
Epoch 238
Validation auc = 0.661502
Epoch 239
Loss = 6.2812e-02, PNorm = 23.9690, GNorm = 4.0720, lr_0 = 6.7200e-04
Validation auc = 0.657746
Epoch 240
Validation auc = 0.657277
Epoch 241
Validation auc = 0.644601
Epoch 242
Validation auc = 0.654460
Epoch 243
Validation auc = 0.674178
Epoch 244
Loss = 1.1632e-01, PNorm = 23.9841, GNorm = 2.2012, lr_0 = 6.6625e-04
Validation auc = 0.676526
Epoch 245
Validation auc = 0.678404
Epoch 246
Validation auc = 0.676056
Epoch 247
Validation auc = 0.666667
Epoch 248
Validation auc = 0.642254
Epoch 249
Loss = 3.5047e-02, PNorm = 24.0032, GNorm = 2.6112, lr_0 = 6.6056e-04
Validation auc = 0.614554
Epoch 250
Validation auc = 0.617371
Epoch 251
Validation auc = 0.649296
Epoch 252
Validation auc = 0.662911
Epoch 253
Validation auc = 0.680751
Epoch 254
Loss = 5.0419e-02, PNorm = 24.0267, GNorm = 2.5170, lr_0 = 6.5491e-04
Validation auc = 0.689671
Epoch 255
Validation auc = 0.688732
Epoch 256
Validation auc = 0.666667
Epoch 257
Validation auc = 0.654930
Epoch 258
Validation auc = 0.674178
Epoch 259
Loss = 6.1468e-02, PNorm = 24.0495, GNorm = 3.3538, lr_0 = 6.4931e-04
Validation auc = 0.678873
Epoch 260
Validation auc = 0.678404
Epoch 261
Validation auc = 0.680282
Epoch 262
Validation auc = 0.680282
Epoch 263
Validation auc = 0.682160
Epoch 264
Loss = 1.6382e-01, PNorm = 24.0684, GNorm = 9.3855, lr_0 = 6.4376e-04
Validation auc = 0.684038
Epoch 265
Validation auc = 0.686854
Epoch 266
Validation auc = 0.680282
Epoch 267
Validation auc = 0.681690
Epoch 268
Validation auc = 0.673239
Epoch 269
Loss = 4.9165e-02, PNorm = 24.0826, GNorm = 1.2269, lr_0 = 6.3826e-04
Validation auc = 0.665728
Epoch 270
Validation auc = 0.666197
Epoch 271
Validation auc = 0.666197
Epoch 272
Validation auc = 0.664319
Epoch 273
Validation auc = 0.664319
Epoch 274
Loss = 1.2599e-02, PNorm = 24.0939, GNorm = 0.4215, lr_0 = 6.3280e-04
Validation auc = 0.661972
Epoch 275
Validation auc = 0.661033
Epoch 276
Validation auc = 0.647887
Epoch 277
Validation auc = 0.641315
Epoch 278
Validation auc = 0.644601
Epoch 279
Loss = 4.8831e-02, PNorm = 24.1043, GNorm = 3.3443, lr_0 = 6.2739e-04
Validation auc = 0.657277
Epoch 280
Validation auc = 0.668545
Epoch 281
Validation auc = 0.674178
Epoch 282
Validation auc = 0.676995
Epoch 283
Validation auc = 0.691080
Epoch 284
Loss = 2.4085e-02, PNorm = 24.1160, GNorm = 0.8628, lr_0 = 6.2203e-04
Validation auc = 0.693897
Epoch 285
Validation auc = 0.693897
Epoch 286
Validation auc = 0.684038
Epoch 287
Validation auc = 0.676056
Epoch 288
Validation auc = 0.672300
Epoch 289
Loss = 1.1976e-01, PNorm = 24.1271, GNorm = 0.8347, lr_0 = 6.1671e-04
Validation auc = 0.653052
Epoch 290
Validation auc = 0.629108
Epoch 291
Validation auc = 0.639906
Epoch 292
Validation auc = 0.664319
Epoch 293
Validation auc = 0.677465
Epoch 294
Loss = 3.6731e-02, PNorm = 24.1395, GNorm = 2.3287, lr_0 = 6.1144e-04
Validation auc = 0.686854
Epoch 295
Validation auc = 0.692958
Epoch 296
Validation auc = 0.687793
Epoch 297
Validation auc = 0.678873
Epoch 298
Validation auc = 0.666197
Epoch 299
Loss = 2.4070e-02, PNorm = 24.1511, GNorm = 3.0675, lr_0 = 6.0621e-04
Validation auc = 0.653521
Model 0 best validation auc = 0.735211 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.821794
Ensemble test auc = 0.821794
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.672770
Epoch 1
Validation auc = 0.656338
Epoch 2
Validation auc = 0.681690
Epoch 3
Validation auc = 0.696244
Epoch 4
Loss = 1.2622e+00, PNorm = 22.8069, GNorm = 19.7980, lr_0 = 6.5000e-04
Validation auc = 0.693427
Epoch 5
Validation auc = 0.618310
Epoch 6
Validation auc = 0.555399
Epoch 7
Validation auc = 0.608451
Epoch 8
Validation auc = 0.627230
Epoch 9
Loss = 5.5535e-01, PNorm = 22.8499, GNorm = 6.8809, lr_0 = 9.9743e-04
Validation auc = 0.633803
Epoch 10
Validation auc = 0.587324
Epoch 11
Validation auc = 0.594366
Epoch 12
Validation auc = 0.597183
Epoch 13
Validation auc = 0.611268
Epoch 14
Loss = 5.4616e-01, PNorm = 22.9055, GNorm = 17.1094, lr_0 = 9.8890e-04
Validation auc = 0.654930
Epoch 15
Validation auc = 0.668075
Epoch 16
Validation auc = 0.657277
Epoch 17
Validation auc = 0.631455
Epoch 18
Validation auc = 0.585915
Epoch 19
Loss = 3.2595e-01, PNorm = 22.9551, GNorm = 8.2817, lr_0 = 9.8045e-04
Validation auc = 0.611268
Epoch 20
Validation auc = 0.660094
Epoch 21
Validation auc = 0.637089
Epoch 22
Validation auc = 0.675117
Epoch 23
Validation auc = 0.666197
Epoch 24
Loss = 2.7551e-01, PNorm = 22.9985, GNorm = 7.3626, lr_0 = 9.7207e-04
Validation auc = 0.641784
Epoch 25
Validation auc = 0.614085
Epoch 26
Validation auc = 0.634272
Epoch 27
Validation auc = 0.663380
Epoch 28
Validation auc = 0.674648
Epoch 29
Loss = 3.1761e-01, PNorm = 23.0338, GNorm = 13.7335, lr_0 = 9.6376e-04
Validation auc = 0.710798
Epoch 30
Validation auc = 0.690141
Epoch 31
Validation auc = 0.687324
Epoch 32
Validation auc = 0.676056
Epoch 33
Validation auc = 0.653052
Epoch 34
Loss = 3.5148e-01, PNorm = 23.0637, GNorm = 11.0392, lr_0 = 9.5552e-04
Validation auc = 0.636620
Epoch 35
Validation auc = 0.669953
Epoch 36
Validation auc = 0.687324
Epoch 37
Validation auc = 0.683568
Epoch 38
Validation auc = 0.663380
Epoch 39
Loss = 2.3513e-01, PNorm = 23.0934, GNorm = 5.6329, lr_0 = 9.4735e-04
Validation auc = 0.628638
Epoch 40
Validation auc = 0.581221
Epoch 41
Validation auc = 0.573239
Epoch 42
Validation auc = 0.608920
Epoch 43
Validation auc = 0.638967
Epoch 44
Loss = 1.9656e-01, PNorm = 23.1246, GNorm = 6.0866, lr_0 = 9.3925e-04
Validation auc = 0.633803
Epoch 45
Validation auc = 0.650235
Epoch 46
Validation auc = 0.675587
Epoch 47
Validation auc = 0.683568
Epoch 48
Validation auc = 0.681690
Epoch 49
Loss = 1.3935e-01, PNorm = 23.1569, GNorm = 5.8326, lr_0 = 9.3122e-04
Validation auc = 0.670892
Epoch 50
Validation auc = 0.655399
Epoch 51
Validation auc = 0.637559
Epoch 52
Validation auc = 0.662911
Epoch 53
Validation auc = 0.675587
Epoch 54
Loss = 1.3383e-01, PNorm = 23.1859, GNorm = 4.7856, lr_0 = 9.2326e-04
Validation auc = 0.677465
Epoch 55
Validation auc = 0.653991
Epoch 56
Validation auc = 0.674178
Epoch 57
Validation auc = 0.682629
Epoch 58
Validation auc = 0.672300
Epoch 59
Loss = 1.2191e-01, PNorm = 23.2135, GNorm = 9.0483, lr_0 = 9.1537e-04
Validation auc = 0.669953
Epoch 60
Validation auc = 0.683099
Epoch 61
Validation auc = 0.688732
Epoch 62
Validation auc = 0.680282
Epoch 63
Validation auc = 0.637559
Epoch 64
Loss = 2.0448e-01, PNorm = 23.2422, GNorm = 3.1424, lr_0 = 9.0754e-04
Validation auc = 0.618779
Epoch 65
Validation auc = 0.647887
Epoch 66
Validation auc = 0.655399
Epoch 67
Validation auc = 0.672300
Epoch 68
Validation auc = 0.680751
Epoch 69
Loss = 1.9286e-01, PNorm = 23.2757, GNorm = 3.6907, lr_0 = 8.9978e-04
Validation auc = 0.663850
Epoch 70
Validation auc = 0.671362
Epoch 71
Validation auc = 0.671362
Epoch 72
Validation auc = 0.657746
Epoch 73
Validation auc = 0.661502
Epoch 74
Loss = 5.4868e-02, PNorm = 23.3061, GNorm = 1.5664, lr_0 = 8.9209e-04
Validation auc = 0.661502
Epoch 75
Validation auc = 0.656808
Epoch 76
Validation auc = 0.653991
Epoch 77
Validation auc = 0.627700
Epoch 78
Validation auc = 0.610798
Epoch 79
Loss = 2.4034e-01, PNorm = 23.3326, GNorm = 8.3866, lr_0 = 8.8447e-04
Validation auc = 0.667606
Epoch 80
Validation auc = 0.682160
Epoch 81
Validation auc = 0.684507
Epoch 82
Validation auc = 0.676056
Epoch 83
Validation auc = 0.678873
Epoch 84
Loss = 6.2209e-02, PNorm = 23.3688, GNorm = 3.8786, lr_0 = 8.7691e-04
Validation auc = 0.674178
Epoch 85
Validation auc = 0.661502
Epoch 86
Validation auc = 0.668075
Epoch 87
Validation auc = 0.670892
Epoch 88
Validation auc = 0.656808
Epoch 89
Loss = 1.0209e-01, PNorm = 23.4020, GNorm = 3.8517, lr_0 = 8.6941e-04
Validation auc = 0.639906
Epoch 90
Validation auc = 0.622535
Epoch 91
Validation auc = 0.625822
Epoch 92
Validation auc = 0.656808
Epoch 93
Validation auc = 0.656338
Epoch 94
Loss = 1.8621e-01, PNorm = 23.4369, GNorm = 4.1660, lr_0 = 8.6198e-04
Validation auc = 0.667606
Epoch 95
Validation auc = 0.669953
Epoch 96
Validation auc = 0.667136
Epoch 97
Validation auc = 0.665728
Epoch 98
Validation auc = 0.672770
Epoch 99
Loss = 1.2085e-01, PNorm = 23.4711, GNorm = 6.4025, lr_0 = 8.5461e-04
Validation auc = 0.681221
Epoch 100
Validation auc = 0.670423
Epoch 101
Validation auc = 0.672300
Epoch 102
Validation auc = 0.699061
Epoch 103
Validation auc = 0.701174
Epoch 104
Loss = 2.1267e-01, PNorm = 23.5114, GNorm = 6.2671, lr_0 = 8.4730e-04
Validation auc = 0.694366
Epoch 105
Validation auc = 0.688263
Epoch 106
Validation auc = 0.693427
Epoch 107
Validation auc = 0.692488
Epoch 108
Validation auc = 0.653991
Epoch 109
Loss = 1.4108e-01, PNorm = 23.5512, GNorm = 4.5933, lr_0 = 8.4006e-04
Validation auc = 0.631925
Epoch 110
Validation auc = 0.669953
Epoch 111
Validation auc = 0.688732
Epoch 112
Validation auc = 0.707981
Epoch 113
Validation auc = 0.721596
Epoch 114
Loss = 2.7647e-01, PNorm = 23.5899, GNorm = 5.8559, lr_0 = 8.3288e-04
Validation auc = 0.697183
Epoch 115
Validation auc = 0.670892
Epoch 116
Validation auc = 0.652113
Epoch 117
Validation auc = 0.661972
Epoch 118
Validation auc = 0.670892
Epoch 119
Loss = 2.0573e-01, PNorm = 23.6245, GNorm = 5.4382, lr_0 = 8.2576e-04
Validation auc = 0.660094
Epoch 120
Validation auc = 0.647887
Epoch 121
Validation auc = 0.637559
Epoch 122
Validation auc = 0.632864
Epoch 123
Validation auc = 0.664789
Epoch 124
Loss = 1.1555e-01, PNorm = 23.6566, GNorm = 3.6343, lr_0 = 8.1870e-04
Validation auc = 0.666667
Epoch 125
Validation auc = 0.669484
Epoch 126
Validation auc = 0.651643
Epoch 127
Validation auc = 0.630986
Epoch 128
Validation auc = 0.617371
Epoch 129
Loss = 1.0135e-01, PNorm = 23.6892, GNorm = 2.9973, lr_0 = 8.1170e-04
Validation auc = 0.623944
Epoch 130
Validation auc = 0.634742
Epoch 131
Validation auc = 0.658685
Epoch 132
Validation auc = 0.662441
Epoch 133
Validation auc = 0.652113
Epoch 134
Loss = 3.7522e-02, PNorm = 23.7141, GNorm = 1.7433, lr_0 = 8.0476e-04
Validation auc = 0.648826
Epoch 135
Validation auc = 0.645540
Epoch 136
Validation auc = 0.648826
Epoch 137
Validation auc = 0.646479
Epoch 138
Validation auc = 0.646479
Epoch 139
Loss = 4.1243e-02, PNorm = 23.7319, GNorm = 1.8506, lr_0 = 7.9788e-04
Validation auc = 0.646948
Epoch 140
Validation auc = 0.646948
Epoch 141
Validation auc = 0.648357
Epoch 142
Validation auc = 0.646948
Epoch 143
Validation auc = 0.642723
Epoch 144
Loss = 3.4878e-02, PNorm = 23.7463, GNorm = 3.7183, lr_0 = 7.9106e-04
Validation auc = 0.651174
Epoch 145
Validation auc = 0.654460
Epoch 146
Validation auc = 0.659155
Epoch 147
Validation auc = 0.666667
Epoch 148
Validation auc = 0.663850
Epoch 149
Loss = 4.5281e-02, PNorm = 23.7585, GNorm = 2.3553, lr_0 = 7.8430e-04
Validation auc = 0.669014
Epoch 150
Validation auc = 0.667606
Epoch 151
Validation auc = 0.652113
Epoch 152
Validation auc = 0.658685
Epoch 153
Validation auc = 0.683099
Epoch 154
Loss = 5.4912e-02, PNorm = 23.7747, GNorm = 3.9412, lr_0 = 7.7759e-04
Validation auc = 0.688732
Epoch 155
Validation auc = 0.690141
Epoch 156
Validation auc = 0.682160
Epoch 157
Validation auc = 0.669014
Epoch 158
Validation auc = 0.655869
Epoch 159
Loss = 1.1105e-01, PNorm = 23.7938, GNorm = 5.2841, lr_0 = 7.7095e-04
Validation auc = 0.647887
Epoch 160
Validation auc = 0.609390
Epoch 161
Validation auc = 0.599531
Epoch 162
Validation auc = 0.630516
Epoch 163
Validation auc = 0.657277
Epoch 164
Loss = 2.3282e-02, PNorm = 23.8182, GNorm = 1.2021, lr_0 = 7.6436e-04
Validation auc = 0.668545
Epoch 165
Validation auc = 0.678404
Epoch 166
Validation auc = 0.684038
Epoch 167
Validation auc = 0.680282
Epoch 168
Validation auc = 0.673239
Epoch 169
Loss = 3.8605e-02, PNorm = 23.8423, GNorm = 0.7204, lr_0 = 7.5782e-04
Validation auc = 0.655869
Epoch 170
Validation auc = 0.638967
Epoch 171
Validation auc = 0.636150
Epoch 172
Validation auc = 0.638028
Epoch 173
Validation auc = 0.656338
Epoch 174
Loss = 1.6346e-01, PNorm = 23.8600, GNorm = 8.9475, lr_0 = 7.5134e-04
Validation auc = 0.656338
Epoch 175
Validation auc = 0.657277
Epoch 176
Validation auc = 0.656338
Epoch 177
Validation auc = 0.652113
Epoch 178
Validation auc = 0.638967
Epoch 179
Loss = 1.1592e-01, PNorm = 23.8754, GNorm = 8.9567, lr_0 = 7.4492e-04
Validation auc = 0.642723
Epoch 180
Validation auc = 0.653052
Epoch 181
Validation auc = 0.665258
Epoch 182
Validation auc = 0.661033
Epoch 183
Validation auc = 0.654460
Epoch 184
Loss = 5.9552e-02, PNorm = 23.8938, GNorm = 5.1558, lr_0 = 7.3855e-04
Validation auc = 0.646948
Epoch 185
Validation auc = 0.649296
Epoch 186
Validation auc = 0.621596
Epoch 187
Validation auc = 0.614554
Epoch 188
Validation auc = 0.620657
Epoch 189
Loss = 6.1634e-02, PNorm = 23.9136, GNorm = 2.9918, lr_0 = 7.3224e-04
Validation auc = 0.637559
Epoch 190
Validation auc = 0.654930
Epoch 191
Validation auc = 0.668075
Epoch 192
Validation auc = 0.666667
Epoch 193
Validation auc = 0.646948
Epoch 194
Loss = 3.5387e-02, PNorm = 23.9316, GNorm = 2.3500, lr_0 = 7.2598e-04
Validation auc = 0.633333
Epoch 195
Validation auc = 0.625822
Epoch 196
Validation auc = 0.634272
Epoch 197
Validation auc = 0.637089
Epoch 198
Validation auc = 0.637559
Epoch 199
Loss = 1.8948e-01, PNorm = 23.9510, GNorm = 1.7250, lr_0 = 7.1977e-04
Validation auc = 0.650704
Epoch 200
Validation auc = 0.652113
Epoch 201
Validation auc = 0.649296
Epoch 202
Validation auc = 0.641784
Epoch 203
Validation auc = 0.635211
Epoch 204
Loss = 2.1453e-01, PNorm = 23.9758, GNorm = 3.5731, lr_0 = 7.1362e-04
Validation auc = 0.667136
Epoch 205
Validation auc = 0.684038
Epoch 206
Validation auc = 0.685915
Epoch 207
Validation auc = 0.686854
Epoch 208
Validation auc = 0.683568
Epoch 209
Loss = 5.9894e-02, PNorm = 23.9999, GNorm = 0.9242, lr_0 = 7.0752e-04
Validation auc = 0.669953
Epoch 210
Validation auc = 0.657277
Epoch 211
Validation auc = 0.652113
Epoch 212
Validation auc = 0.654930
Epoch 213
Validation auc = 0.659155
Epoch 214
Loss = 9.8751e-02, PNorm = 24.0195, GNorm = 3.5677, lr_0 = 7.0147e-04
Validation auc = 0.661033
Epoch 215
Validation auc = 0.660563
Epoch 216
Validation auc = 0.665258
Epoch 217
Validation auc = 0.670423
Epoch 218
Validation auc = 0.666667
Epoch 219
Loss = 1.0987e-02, PNorm = 24.0347, GNorm = 0.4601, lr_0 = 6.9548e-04
Validation auc = 0.661033
Epoch 220
Validation auc = 0.653991
Epoch 221
Validation auc = 0.634742
Epoch 222
Validation auc = 0.631925
Epoch 223
Validation auc = 0.652113
Epoch 224
Loss = 1.2807e-02, PNorm = 24.0467, GNorm = 0.7487, lr_0 = 6.8953e-04
Validation auc = 0.659155
Epoch 225
Validation auc = 0.654930
Epoch 226
Validation auc = 0.656338
Epoch 227
Validation auc = 0.659155
Epoch 228
Validation auc = 0.647418
Epoch 229
Loss = 7.8695e-02, PNorm = 24.0575, GNorm = 3.6564, lr_0 = 6.8364e-04
Validation auc = 0.637089
Epoch 230
Validation auc = 0.629108
Epoch 231
Validation auc = 0.643192
Epoch 232
Validation auc = 0.649296
Epoch 233
Validation auc = 0.651174
Epoch 234
Loss = 1.1159e-02, PNorm = 24.0705, GNorm = 0.3120, lr_0 = 6.7779e-04
Validation auc = 0.649296
Epoch 235
Validation auc = 0.646948
Epoch 236
Validation auc = 0.637559
Epoch 237
Validation auc = 0.626291
Epoch 238
Validation auc = 0.642254
Epoch 239
Loss = 1.5989e-02, PNorm = 24.0869, GNorm = 0.4718, lr_0 = 6.7200e-04
Validation auc = 0.662911
Epoch 240
Validation auc = 0.675117
Epoch 241
Validation auc = 0.679812
Epoch 242
Validation auc = 0.680751
Epoch 243
Validation auc = 0.676995
Epoch 244
Loss = 7.2099e-02, PNorm = 24.1040, GNorm = 1.2265, lr_0 = 6.6625e-04
Validation auc = 0.666667
Epoch 245
Validation auc = 0.657746
Epoch 246
Validation auc = 0.639906
Epoch 247
Validation auc = 0.631925
Epoch 248
Validation auc = 0.634272
Epoch 249
Loss = 5.6972e-02, PNorm = 24.1209, GNorm = 2.2697, lr_0 = 6.6056e-04
Validation auc = 0.642723
Epoch 250
Validation auc = 0.643192
Epoch 251
Validation auc = 0.652113
Epoch 252
Validation auc = 0.659155
Epoch 253
Validation auc = 0.658685
Epoch 254
Loss = 7.0938e-02, PNorm = 24.1395, GNorm = 0.4272, lr_0 = 6.5491e-04
Validation auc = 0.646948
Epoch 255
Validation auc = 0.632864
Epoch 256
Validation auc = 0.628638
Epoch 257
Validation auc = 0.642254
Epoch 258
Validation auc = 0.651643
Epoch 259
Loss = 5.0261e-02, PNorm = 24.1540, GNorm = 0.3029, lr_0 = 6.4931e-04
Validation auc = 0.661033
Epoch 260
Validation auc = 0.664319
Epoch 261
Validation auc = 0.669014
Epoch 262
Validation auc = 0.669484
Epoch 263
Validation auc = 0.663380
Epoch 264
Loss = 1.1242e-01, PNorm = 24.1691, GNorm = 6.7630, lr_0 = 6.4376e-04
Validation auc = 0.650235
Epoch 265
Validation auc = 0.622535
Epoch 266
Validation auc = 0.616432
Epoch 267
Validation auc = 0.615023
Epoch 268
Validation auc = 0.638028
Epoch 269
Loss = 1.7980e-02, PNorm = 24.1873, GNorm = 0.7331, lr_0 = 6.3826e-04
Validation auc = 0.651643
Epoch 270
Validation auc = 0.657746
Epoch 271
Validation auc = 0.655399
Epoch 272
Validation auc = 0.652113
Epoch 273
Validation auc = 0.641315
Epoch 274
Loss = 3.2974e-02, PNorm = 24.2020, GNorm = 1.3978, lr_0 = 6.3280e-04
Validation auc = 0.629577
Epoch 275
Validation auc = 0.641315
Epoch 276
Validation auc = 0.659155
Epoch 277
Validation auc = 0.662911
Epoch 278
Validation auc = 0.668075
Epoch 279
Loss = 7.3494e-02, PNorm = 24.2169, GNorm = 3.0703, lr_0 = 6.2739e-04
Validation auc = 0.666197
Epoch 280
Validation auc = 0.661033
Epoch 281
Validation auc = 0.658685
Epoch 282
Validation auc = 0.650704
Epoch 283
Validation auc = 0.641315
Epoch 284
Loss = 3.8940e-02, PNorm = 24.2345, GNorm = 2.9011, lr_0 = 6.2203e-04
Validation auc = 0.637089
Epoch 285
Validation auc = 0.640376
Epoch 286
Validation auc = 0.644131
Epoch 287
Validation auc = 0.654930
Epoch 288
Validation auc = 0.657277
Epoch 289
Loss = 1.4741e-02, PNorm = 24.2505, GNorm = 0.6514, lr_0 = 6.1671e-04
Validation auc = 0.660094
Epoch 290
Validation auc = 0.666197
Epoch 291
Validation auc = 0.668545
Epoch 292
Validation auc = 0.668075
Epoch 293
Validation auc = 0.669484
Epoch 294
Loss = 3.0326e-02, PNorm = 24.2625, GNorm = 1.9359, lr_0 = 6.1144e-04
Validation auc = 0.669014
Epoch 295
Validation auc = 0.657277
Epoch 296
Validation auc = 0.650704
Epoch 297
Validation auc = 0.648357
Epoch 298
Validation auc = 0.651643
Epoch 299
Loss = 4.9501e-03, PNorm = 24.2721, GNorm = 0.2807, lr_0 = 6.0621e-04
Validation auc = 0.655869
Model 0 best validation auc = 0.721596 on epoch 113
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.773028
Ensemble test auc = 0.773028
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1900, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1900, out_features=1, bias=True)
  )
)
Number of parameters = 573,801
Moving model to cuda
Epoch 0
Validation auc = 0.719718
Epoch 1
Validation auc = 0.706573
Epoch 2
Validation auc = 0.719718
Epoch 3
Validation auc = 0.732864
Epoch 4
Loss = 1.0341e+00, PNorm = 22.8051, GNorm = 12.5151, lr_0 = 6.5000e-04
Validation auc = 0.654930
Epoch 5
Validation auc = 0.622066
Epoch 6
Validation auc = 0.655399
Epoch 7
Validation auc = 0.664789
Epoch 8
Validation auc = 0.680751
Epoch 9
Loss = 6.0038e-01, PNorm = 22.8447, GNorm = 23.4585, lr_0 = 9.9743e-04
Validation auc = 0.680282
Epoch 10
Validation auc = 0.646948
Epoch 11
Validation auc = 0.673239
Epoch 12
Validation auc = 0.661033
Epoch 13
Validation auc = 0.677934
Epoch 14
Loss = 5.2734e-01, PNorm = 22.8970, GNorm = 10.0691, lr_0 = 9.8890e-04
Validation auc = 0.688732
Epoch 15
Validation auc = 0.707512
Epoch 16
Validation auc = 0.688263
Epoch 17
Validation auc = 0.657746
Epoch 18
Validation auc = 0.601408
Epoch 19
Loss = 3.6614e-01, PNorm = 22.9448, GNorm = 19.2284, lr_0 = 9.8045e-04
Validation auc = 0.669953
Epoch 20
Validation auc = 0.692488
Epoch 21
Validation auc = 0.697183
Epoch 22
Validation auc = 0.664319
Epoch 23
Validation auc = 0.661972
Epoch 24
Loss = 2.9752e-01, PNorm = 22.9895, GNorm = 10.2360, lr_0 = 9.7207e-04
Validation auc = 0.658216
Epoch 25
Validation auc = 0.644131
Epoch 26
Validation auc = 0.642723
Epoch 27
Validation auc = 0.653521
Epoch 28
Validation auc = 0.665258
Epoch 29
Loss = 2.6690e-01, PNorm = 23.0275, GNorm = 10.2724, lr_0 = 9.6376e-04
Validation auc = 0.662911
Epoch 30
Validation auc = 0.641315
Epoch 31
Validation auc = 0.615962
Epoch 32
Validation auc = 0.652113
Epoch 33
Validation auc = 0.662441
Epoch 34
Loss = 1.4720e-01, PNorm = 23.0591, GNorm = 4.6576, lr_0 = 9.5552e-04
Validation auc = 0.661033
Epoch 35
Validation auc = 0.648826
Epoch 36
Validation auc = 0.653052
Epoch 37
Validation auc = 0.669014
Epoch 38
Validation auc = 0.691549
Epoch 39
Loss = 2.1042e-01, PNorm = 23.0863, GNorm = 10.2451, lr_0 = 9.4735e-04
Validation auc = 0.693897
Epoch 40
Validation auc = 0.673239
Epoch 41
Validation auc = 0.655869
Epoch 42
Validation auc = 0.670892
Epoch 43
Validation auc = 0.676995
Epoch 44
Loss = 2.1474e-01, PNorm = 23.1108, GNorm = 5.7118, lr_0 = 9.3925e-04
Validation auc = 0.668075
Epoch 45
Validation auc = 0.663380
Epoch 46
Validation auc = 0.665728
Epoch 47
Validation auc = 0.688263
Epoch 48
Validation auc = 0.699061
Epoch 49
Loss = 1.6371e-01, PNorm = 23.1375, GNorm = 6.2870, lr_0 = 9.3122e-04
Validation auc = 0.693897
Epoch 50
Validation auc = 0.696714
Epoch 51
Validation auc = 0.686385
Epoch 52
Validation auc = 0.669014
Epoch 53
Validation auc = 0.651643
Epoch 54
Loss = 1.4316e-01, PNorm = 23.1661, GNorm = 8.4864, lr_0 = 9.2326e-04
Validation auc = 0.659155
Epoch 55
Validation auc = 0.672770
Epoch 56
Validation auc = 0.688263
Epoch 57
Validation auc = 0.666197
Epoch 58
Validation auc = 0.650235
Epoch 59
Loss = 8.4820e-02, PNorm = 23.1973, GNorm = 3.4583, lr_0 = 9.1537e-04
Validation auc = 0.649765
Epoch 60
Validation auc = 0.651174
Epoch 61
Validation auc = 0.630047
Epoch 62
Validation auc = 0.648826
Epoch 63
Validation auc = 0.671831
Epoch 64
Loss = 3.0138e-01, PNorm = 23.2270, GNorm = 5.5883, lr_0 = 9.0754e-04
Validation auc = 0.674178
Epoch 65
Validation auc = 0.653052
Epoch 66
Validation auc = 0.641315
Epoch 67
Validation auc = 0.654930
Epoch 68
Validation auc = 0.663850
Epoch 69
Loss = 2.1512e-01, PNorm = 23.2641, GNorm = 13.3891, lr_0 = 8.9978e-04
Validation auc = 0.668075
Epoch 70
Validation auc = 0.649765
Epoch 71
Validation auc = 0.639906
Epoch 72
Validation auc = 0.641784
Epoch 73
Validation auc = 0.660094
Epoch 74
Loss = 1.3890e-01, PNorm = 23.2951, GNorm = 8.8174, lr_0 = 8.9209e-04
Validation auc = 0.671362
Epoch 75
Validation auc = 0.669953
Epoch 76
Validation auc = 0.657277
Epoch 77
Validation auc = 0.647418
Epoch 78
Validation auc = 0.673709
Epoch 79
Loss = 1.4648e-01, PNorm = 23.3233, GNorm = 5.8269, lr_0 = 8.8447e-04
Validation auc = 0.688263
Epoch 80
Validation auc = 0.689202
Epoch 81
Validation auc = 0.687793
Epoch 82
Validation auc = 0.678873
Epoch 83
Validation auc = 0.669014
Epoch 84
Loss = 1.0957e-01, PNorm = 23.3490, GNorm = 2.9804, lr_0 = 8.7691e-04
Validation auc = 0.653991
Epoch 85
Validation auc = 0.640845
Epoch 86
Validation auc = 0.660563
Epoch 87
Validation auc = 0.671831
Epoch 88
Validation auc = 0.665728
Epoch 89
Loss = 7.5590e-02, PNorm = 23.3732, GNorm = 2.1918, lr_0 = 8.6941e-04
Validation auc = 0.651174
Epoch 90
Validation auc = 0.651643
Epoch 91
Validation auc = 0.651643
Epoch 92
Validation auc = 0.654930
Epoch 93
Validation auc = 0.671362
Epoch 94
Loss = 1.0150e-01, PNorm = 23.3959, GNorm = 5.4935, lr_0 = 8.6198e-04
Validation auc = 0.692019
Epoch 95
Validation auc = 0.681221
Epoch 96
Validation auc = 0.675117
Epoch 97
Validation auc = 0.672770
Epoch 98
Validation auc = 0.659624
Epoch 99
Loss = 6.7777e-02, PNorm = 23.4250, GNorm = 4.4494, lr_0 = 8.5461e-04
Validation auc = 0.658685
Epoch 100
Validation auc = 0.669014
Epoch 101
Validation auc = 0.683099
Epoch 102
Validation auc = 0.697653
Epoch 103
Validation auc = 0.701408
Epoch 104
Loss = 6.7246e-02, PNorm = 23.4506, GNorm = 2.2209, lr_0 = 8.4730e-04
Validation auc = 0.694366
Epoch 105
Validation auc = 0.678404
Epoch 106
Validation auc = 0.649765
Epoch 107
Validation auc = 0.635211
Epoch 108
Validation auc = 0.659155
Epoch 109
Loss = 3.6022e-02, PNorm = 23.4738, GNorm = 3.4933, lr_0 = 8.4006e-04
Validation auc = 0.676526
Epoch 110
Validation auc = 0.678873
Epoch 111
Validation auc = 0.665258
Epoch 112
Validation auc = 0.630516
Epoch 113
Validation auc = 0.621127
Epoch 114
Loss = 1.9536e-01, PNorm = 23.4985, GNorm = 7.1624, lr_0 = 8.3288e-04
Validation auc = 0.623944
Epoch 115
Validation auc = 0.652113
Epoch 116
Validation auc = 0.665728
Epoch 117
Validation auc = 0.670892
Epoch 118
Validation auc = 0.663380
Epoch 119
Loss = 6.1619e-02, PNorm = 23.5286, GNorm = 2.4573, lr_0 = 8.2576e-04
Validation auc = 0.658685
Epoch 120
Validation auc = 0.658685
Epoch 121
Validation auc = 0.646009
Epoch 122
Validation auc = 0.652113
Epoch 123
Validation auc = 0.670423
Epoch 124
Loss = 8.3084e-02, PNorm = 23.5577, GNorm = 6.1885, lr_0 = 8.1870e-04
Validation auc = 0.678404
Epoch 125
Validation auc = 0.674178
Epoch 126
Validation auc = 0.676526
Epoch 127
Validation auc = 0.670423
Epoch 128
Validation auc = 0.669953
Epoch 129
Loss = 1.7226e-01, PNorm = 23.5879, GNorm = 0.9940, lr_0 = 8.1170e-04
Validation auc = 0.671362
Epoch 130
Validation auc = 0.670892
Epoch 131
Validation auc = 0.677465
Epoch 132
Validation auc = 0.668545
Epoch 133
Validation auc = 0.653521
Epoch 134
Loss = 4.1726e-02, PNorm = 23.6157, GNorm = 1.6678, lr_0 = 8.0476e-04
Validation auc = 0.645070
Epoch 135
Validation auc = 0.635211
Epoch 136
Validation auc = 0.646479
Epoch 137
Validation auc = 0.663380
Epoch 138
Validation auc = 0.664319
Epoch 139
Loss = 9.6050e-02, PNorm = 23.6404, GNorm = 3.0022, lr_0 = 7.9788e-04
Validation auc = 0.667136
Epoch 140
Validation auc = 0.658685
Epoch 141
Validation auc = 0.645070
Epoch 142
Validation auc = 0.635681
Epoch 143
Validation auc = 0.629577
Epoch 144
Loss = 6.4903e-02, PNorm = 23.6648, GNorm = 3.9114, lr_0 = 7.9106e-04
Validation auc = 0.648826
Epoch 145
Validation auc = 0.655399
Epoch 146
Validation auc = 0.669014
Epoch 147
Validation auc = 0.675587
Epoch 148
Validation auc = 0.650235
Epoch 149
Loss = 1.2632e-01, PNorm = 23.6884, GNorm = 2.9880, lr_0 = 7.8430e-04
Validation auc = 0.631455
Epoch 150
Validation auc = 0.637559
Epoch 151
Validation auc = 0.615962
Epoch 152
Validation auc = 0.588263
Epoch 153
Validation auc = 0.590141
Epoch 154
Loss = 1.7580e-01, PNorm = 23.7182, GNorm = 6.3132, lr_0 = 7.7759e-04
Validation auc = 0.618779
Epoch 155
Validation auc = 0.646009
Epoch 156
Validation auc = 0.668075
Epoch 157
Validation auc = 0.672300
Epoch 158
Validation auc = 0.656808
Epoch 159
Loss = 8.7292e-02, PNorm = 23.7476, GNorm = 0.5254, lr_0 = 7.7095e-04
Validation auc = 0.638028
Epoch 160
Validation auc = 0.630986
Epoch 161
Validation auc = 0.616901
Epoch 162
Validation auc = 0.619249
Epoch 163
Validation auc = 0.636150
Epoch 164
Loss = 5.8600e-02, PNorm = 23.7744, GNorm = 3.4131, lr_0 = 7.6436e-04
Validation auc = 0.652582
Epoch 165
Validation auc = 0.667136
Epoch 166
Validation auc = 0.676526
Epoch 167
Validation auc = 0.664789
Epoch 168
Validation auc = 0.654460
Epoch 169
Loss = 6.2259e-02, PNorm = 23.7966, GNorm = 3.2996, lr_0 = 7.5782e-04
Validation auc = 0.653991
Epoch 170
Validation auc = 0.650704
Epoch 171
Validation auc = 0.634272
Epoch 172
Validation auc = 0.617840
Epoch 173
Validation auc = 0.619718
Epoch 174
Loss = 2.3224e-02, PNorm = 23.8138, GNorm = 1.0068, lr_0 = 7.5134e-04
Validation auc = 0.625822
Epoch 175
Validation auc = 0.637559
Epoch 176
Validation auc = 0.644131
Epoch 177
Validation auc = 0.646479
Epoch 178
Validation auc = 0.653052
Epoch 179
Loss = 9.4837e-02, PNorm = 23.8271, GNorm = 2.8402, lr_0 = 7.4492e-04
Validation auc = 0.652582
Epoch 180
Validation auc = 0.646009
Epoch 181
Validation auc = 0.640845
Epoch 182
Validation auc = 0.638028
Epoch 183
Validation auc = 0.636620
Epoch 184
Loss = 6.5628e-02, PNorm = 23.8413, GNorm = 5.4561, lr_0 = 7.3855e-04
Validation auc = 0.632394
Epoch 185
Validation auc = 0.629577
Epoch 186
Validation auc = 0.638498
Epoch 187
Validation auc = 0.636620
Epoch 188
Validation auc = 0.615962
Epoch 189
Loss = 9.5565e-02, PNorm = 23.8591, GNorm = 6.1594, lr_0 = 7.3224e-04
Validation auc = 0.626761
Epoch 190
Validation auc = 0.656808
Epoch 191
Validation auc = 0.674648
Epoch 192
Validation auc = 0.679343
Epoch 193
Validation auc = 0.665728
Epoch 194
Loss = 9.3303e-02, PNorm = 23.8844, GNorm = 0.6815, lr_0 = 7.2598e-04
Validation auc = 0.655869
Epoch 195
Validation auc = 0.645540
Epoch 196
Validation auc = 0.646948
Epoch 197
Validation auc = 0.650235
Epoch 198
Validation auc = 0.656338
Epoch 199
Loss = 1.9717e-01, PNorm = 23.9175, GNorm = 6.5060, lr_0 = 7.1977e-04
Validation auc = 0.649296
Epoch 200
Validation auc = 0.640376
Epoch 201
Validation auc = 0.630516
Epoch 202
Validation auc = 0.632394
Epoch 203
Validation auc = 0.644131
Epoch 204
Loss = 1.1419e-01, PNorm = 23.9464, GNorm = 3.7622, lr_0 = 7.1362e-04
Validation auc = 0.641784
Epoch 205
Validation auc = 0.634742
Epoch 206
Validation auc = 0.627700
Epoch 207
Validation auc = 0.613146
Epoch 208
Validation auc = 0.617840
Epoch 209
Loss = 5.9660e-02, PNorm = 23.9743, GNorm = 3.5653, lr_0 = 7.0752e-04
Validation auc = 0.630516
Epoch 210
Validation auc = 0.641315
Epoch 211
Validation auc = 0.645070
Epoch 212
Validation auc = 0.649296
Epoch 213
Validation auc = 0.645540
Epoch 214
Loss = 4.4365e-02, PNorm = 23.9984, GNorm = 1.7440, lr_0 = 7.0147e-04
Validation auc = 0.637089
Epoch 215
Validation auc = 0.636620
Epoch 216
Validation auc = 0.624883
Epoch 217
Validation auc = 0.615493
Epoch 218
Validation auc = 0.616432
Epoch 219
Loss = 2.2719e-02, PNorm = 24.0182, GNorm = 0.3456, lr_0 = 6.9548e-04
Validation auc = 0.617840
Epoch 220
Validation auc = 0.622066
Epoch 221
Validation auc = 0.627230
Epoch 222
Validation auc = 0.631925
Epoch 223
Validation auc = 0.633803
Epoch 224
Loss = 2.6135e-02, PNorm = 24.0329, GNorm = 1.4549, lr_0 = 6.8953e-04
Validation auc = 0.634272
Epoch 225
Validation auc = 0.643662
Epoch 226
Validation auc = 0.651174
Epoch 227
Validation auc = 0.654930
Epoch 228
Validation auc = 0.650704
Epoch 229
Loss = 2.1917e-02, PNorm = 24.0444, GNorm = 1.1597, lr_0 = 6.8364e-04
Validation auc = 0.651174
Epoch 230
Validation auc = 0.647887
Epoch 231
Validation auc = 0.649765
Epoch 232
Validation auc = 0.647418
Epoch 233
Validation auc = 0.641784
Epoch 234
Loss = 5.0701e-02, PNorm = 24.0551, GNorm = 5.0515, lr_0 = 6.7779e-04
Validation auc = 0.641315
Epoch 235
Validation auc = 0.640376
Epoch 236
Validation auc = 0.645070
Epoch 237
Validation auc = 0.641315
Epoch 238
Validation auc = 0.643192
Epoch 239
Loss = 8.8350e-02, PNorm = 24.0677, GNorm = 4.5587, lr_0 = 6.7200e-04
Validation auc = 0.645540
Epoch 240
Validation auc = 0.638967
Epoch 241
Validation auc = 0.641784
Epoch 242
Validation auc = 0.648357
Epoch 243
Validation auc = 0.664319
Epoch 244
Loss = 4.0050e-02, PNorm = 24.0813, GNorm = 2.1808, lr_0 = 6.6625e-04
Validation auc = 0.673239
Epoch 245
Validation auc = 0.673709
Epoch 246
Validation auc = 0.673709
Epoch 247
Validation auc = 0.672300
Epoch 248
Validation auc = 0.671362
Epoch 249
Loss = 1.3251e-02, PNorm = 24.0941, GNorm = 1.3237, lr_0 = 6.6056e-04
Validation auc = 0.668075
Epoch 250
Validation auc = 0.656338
Epoch 251
Validation auc = 0.654930
Epoch 252
Validation auc = 0.657277
Epoch 253
Validation auc = 0.654930
Epoch 254
Loss = 2.5030e-02, PNorm = 24.1057, GNorm = 0.1916, lr_0 = 6.5491e-04
Validation auc = 0.649296
Epoch 255
Validation auc = 0.644131
Epoch 256
Validation auc = 0.637559
Epoch 257
Validation auc = 0.635681
Epoch 258
Validation auc = 0.631925
Epoch 259
Loss = 2.2086e-02, PNorm = 24.1187, GNorm = 0.3125, lr_0 = 6.4931e-04
Validation auc = 0.627230
Epoch 260
Validation auc = 0.625352
Epoch 261
Validation auc = 0.627230
Epoch 262
Validation auc = 0.629108
Epoch 263
Validation auc = 0.631455
Epoch 264
Loss = 5.7409e-02, PNorm = 24.1290, GNorm = 0.2822, lr_0 = 6.4376e-04
Validation auc = 0.639437
Epoch 265
Validation auc = 0.638967
Epoch 266
Validation auc = 0.632394
Epoch 267
Validation auc = 0.628638
Epoch 268
Validation auc = 0.634272
Epoch 269
Loss = 2.4245e-02, PNorm = 24.1396, GNorm = 0.5217, lr_0 = 6.3826e-04
Validation auc = 0.638028
Epoch 270
Validation auc = 0.634742
Epoch 271
Validation auc = 0.626291
Epoch 272
Validation auc = 0.616432
Epoch 273
Validation auc = 0.626761
Epoch 274
Loss = 1.8872e-02, PNorm = 24.1541, GNorm = 1.3560, lr_0 = 6.3280e-04
Validation auc = 0.631925
Epoch 275
Validation auc = 0.644601
Epoch 276
Validation auc = 0.658216
Epoch 277
Validation auc = 0.659624
Epoch 278
Validation auc = 0.658216
Epoch 279
Loss = 7.7301e-02, PNorm = 24.1714, GNorm = 2.9872, lr_0 = 6.2739e-04
Validation auc = 0.657277
Epoch 280
Validation auc = 0.653991
Epoch 281
Validation auc = 0.642254
Epoch 282
Validation auc = 0.624883
Epoch 283
Validation auc = 0.606103
Epoch 284
Loss = 9.7375e-02, PNorm = 24.1919, GNorm = 5.5011, lr_0 = 6.2203e-04
Validation auc = 0.614554
Epoch 285
Validation auc = 0.642723
Epoch 286
Validation auc = 0.659624
Epoch 287
Validation auc = 0.673239
Epoch 288
Validation auc = 0.683099
Epoch 289
Loss = 2.8381e-02, PNorm = 24.2180, GNorm = 0.9530, lr_0 = 6.1671e-04
Validation auc = 0.678873
Epoch 290
Validation auc = 0.672300
Epoch 291
Validation auc = 0.664319
Epoch 292
Validation auc = 0.638967
Epoch 293
Validation auc = 0.618310
Epoch 294
Loss = 1.0138e-01, PNorm = 24.2408, GNorm = 3.2370, lr_0 = 6.1144e-04
Validation auc = 0.621596
Epoch 295
Validation auc = 0.632864
Epoch 296
Validation auc = 0.642723
Epoch 297
Validation auc = 0.650235
Epoch 298
Validation auc = 0.653521
Epoch 299
Loss = 1.5967e-02, PNorm = 24.2577, GNorm = 0.8933, lr_0 = 6.0621e-04
Validation auc = 0.653521
Model 0 best validation auc = 0.732864 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.879591
Ensemble test auc = 0.879591
10-fold cross validation
	Seed 0 ==> test auc = 0.898856
	Seed 1 ==> test auc = 0.708609
	Seed 2 ==> test auc = 0.794401
	Seed 3 ==> test auc = 0.836845
	Seed 4 ==> test auc = 0.859121
	Seed 5 ==> test auc = 0.868754
	Seed 6 ==> test auc = 0.764600
	Seed 7 ==> test auc = 0.821794
	Seed 8 ==> test auc = 0.773028
	Seed 9 ==> test auc = 0.879591
Overall test auc = 0.820560 +/- 0.056832
Elapsed time = 0:03:05
